30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine

C153H101B3N10OS — CID 164974719

About 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine

30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine (PubChem CID 164974719) has the molecular formula C153H101B3N10OS and a molecular weight of 2160.06 g/mol. Its IUPAC name is 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine.

Molecular Properties

• Compound Name: 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine
• PubChem CID: 164974719
• Molecular Formula: C153H101B3N10OS
• Molecular Weight: 2160.06 g/mol
• Exact Mass: 2158.82
• IUPAC Name: 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c4c(n-2c13)-c1ccccc1C4(C)C.CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c4oc5ccccc5c4n-2c13.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5c2c2ccccc2n5-c2ccccc2)B4c2cccc4c5sc6ccccc6c5n-3c24)cc1
• InChI: InChI=1S/C52H31BN4S.C52H38BN3.C49H32BN3O/c1-4-16-32(17-5-1)54(33-18-6-2-7-19-33)35-30-43-46-44(31-35)57-48-39(52-51(57)37-23-11-13-29-45(37)58-52)25-15-27-41(48)53(46)40-26-14-24-38-47(40)56(43)49-36-22-10-12-28-42(36)55(50(38)49)34-20-8-3-9-21-34;1-51(2)38-25-13-11-21-34(38)49-44(51)36-23-15-27-40-47(36)55(49)42-29-33(54(31-17-7-5-8-18-31)32-19-9-6-10-20-32)30-43-46(42)53(40)41-28-16-24-37-45-50(56(43)48(37)41)35-22-12-14-26-39(35)52(45,3)4;1-49(2)36-23-11-9-19-32(36)46-42(49)34-21-13-24-37-44(34)52(46)39-27-31(51(29-15-5-3-6-16-29)30-17-7-4-8-18-30)28-40-43(39)50(37)38-25-14-22-35-45(38)53(40)47-33-20-10-12-26-41(33)54-48(35)47/h1-31H;5-30H,1-4H3;3-28H,1-2H3
• InChIKey: DPPMQMWXBTWPNV-UHFFFAOYSA-N
• XLogP: 32.84
• TPSA: 57.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2160.06
LogP ≤ 5	32.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

The IUPAC name of 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine (CID 164974719) is 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine.

What is the SMILES notation for 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

The canonical SMILES for 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine is CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c4c(n-2c13)-c1ccccc1C4(C)C.CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c4oc5ccccc5c4n-2c13.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5c(cccc5c5c2c2ccccc2n5-c2ccccc2)B4c2cccc4c5sc6ccccc6c5n-3c24)cc1.

What is the InChIKey of 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

The InChIKey is DPPMQMWXBTWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BN4S.C52H38BN3.C49H32BN3O/c1-4-16-32(17-5-1)54(33-18-6-2-7-19-33)35-30-43-46-44(31-35)57-48-39(52-51(57)37-23-11-13-29-45(37)58-52)25-15-27-41(48)53(46)40-26-14-24-38-47(40)56(43)49-36-22-10-12-28-42(36)55(50(38)49)34-20-8-3-9-21-34;1-51(2)38-25-13-11-21-34(38)49-44(51)36-23-15-27-40-47(36)55(49)42-29-33(54(31-17-7-5-8-18-31)32-19-9-6-10-20-32)30-43-46(42)53(40)41-28-16-24-37-45-50(56(43)48(37)41)35-22-12-14-26-39(35)52(45,3)4;1-49(2)36-23-11-9-19-32(36)46-42(49)34-21-13-24-37-44(34)52(46)39-27-31(51(29-15-5-3-6-16-29)30-17-7-4-8-18-30)28-40-43(39)50(37)38-25-14-22-35-45(38)53(40)47-33-20-10-12-26-41(33)54-48(35)47/h1-31H;5-30H,1-4H3;3-28H,1-2H3.

What are the key properties of 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine?

30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine has a molecular weight of 2160.06 g/mol, XLogP of 32.84, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 30,30-dimethyl-N,N-diphenyl-8-oxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;8,8,30,30-tetramethyl-N,N-diphenyl-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine;N,N,30-triphenyl-8-thia-16,22,30-triaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-19-amine is sourced from PubChem (CID 164974719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).