11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene

C154H114B4N10O2S2 — CID 164958993

About 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene

11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene (PubChem CID 164958993) has the molecular formula C154H114B4N10O2S2 and a molecular weight of 2244.06 g/mol. Its IUPAC name is 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene.

Molecular Properties

• Compound Name: 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene
• PubChem CID: 164958993
• Molecular Formula: C154H114B4N10O2S2
• Molecular Weight: 2244.06 g/mol
• Exact Mass: 2242.89
• IUPAC Name: 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene
• SMILES: CC1(C)C2=C(B3c4c(cccc4N(c4ccccc4)C4C3c3ccccc3C4(C)C)N2c2ccccc2)c2ccccc21.c1ccc(N2c3cccc4c3B(c3c2n(-c2ccccc2)c2ccccc32)C2c3ccccc3N(c3ccccc3)C2N4c2ccccc2)cc1.c1ccc(N2c3cccc4c3B(c3c2oc2ccccc32)C2c3ccccc3OC2N4c2ccccc2)cc1.c1ccc(N2c3cccc4c3B(c3c2sc2ccccc32)C2c3ccccc3SC2N4c2ccccc2)cc1
• InChI: InChI=1S/C46H33BN4.C40H35BN2.C34H23BN2O2.C34H23BN2S2/c1-5-18-32(19-6-1)48-38-28-15-13-26-36(38)42-45(48)50(34-22-9-3-10-23-34)40-30-17-31-41-44(40)47(42)43-37-27-14-16-29-39(37)49(33-20-7-2-8-21-33)46(43)51(41)35-24-11-4-12-25-35;1-39(2)30-22-13-11-20-28(30)34-37(39)42(26-16-7-5-8-17-26)32-24-15-25-33-36(32)41(34)35-29-21-12-14-23-31(29)40(3,4)38(35)43(33)27-18-9-6-10-19-27;2*1-3-12-22(13-4-1)36-26-18-11-19-27-32(26)35(30-24-16-7-9-20-28(24)38-33(30)36)31-25-17-8-10-21-29(25)39-34(31)37(27)23-14-5-2-6-15-23/h1-31,42,45H;5-25,34,37H,1-4H3;2*1-21,30,33H
• InChIKey: BOGZCWQSVBGCGD-UHFFFAOYSA-N
• XLogP: 34.11
• TPSA: 56.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.06
LogP ≤ 5	34.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene?

The IUPAC name of 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene (CID 164958993) is 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene.

What is the SMILES notation for 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene?

The canonical SMILES for 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene is CC1(C)C2=C(B3c4c(cccc4N(c4ccccc4)C4C3c3ccccc3C4(C)C)N2c2ccccc2)c2ccccc21.c1ccc(N2c3cccc4c3B(c3c2n(-c2ccccc2)c2ccccc32)C2c3ccccc3N(c3ccccc3)C2N4c2ccccc2)cc1.c1ccc(N2c3cccc4c3B(c3c2oc2ccccc32)C2c3ccccc3OC2N4c2ccccc2)cc1.c1ccc(N2c3cccc4c3B(c3c2sc2ccccc32)C2c3ccccc3SC2N4c2ccccc2)cc1.

What is the InChIKey of 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene?

The InChIKey is BOGZCWQSVBGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33BN4.C40H35BN2.C34H23BN2O2.C34H23BN2S2/c1-5-18-32(19-6-1)48-38-28-15-13-26-36(38)42-45(48)50(34-22-9-3-10-23-34)40-30-17-31-41-44(40)47(42)43-37-27-14-16-29-39(37)49(33-20-7-2-8-21-33)46(43)51(41)35-24-11-4-12-25-35;1-39(2)30-22-13-11-20-28(30)34-37(39)42(26-16-7-5-8-17-26)32-24-15-25-33-36(32)41(34)35-29-21-12-14-23-31(29)40(3,4)38(35)43(33)27-18-9-6-10-19-27;2*1-3-12-22(13-4-1)36-26-18-11-19-27-32(26)35(30-24-16-7-9-20-28(24)38-33(30)36)31-25-17-8-10-21-29(25)39-34(31)37(27)23-14-5-2-6-15-23/h1-31,42,45H;5-25,34,37H,1-4H3;2*1-21,30,33H.

What are the key properties of 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene?

11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene has a molecular weight of 2244.06 g/mol, XLogP of 34.11, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-diphenyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;11,17-diphenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene;9,9,19,19-tetramethyl-11,17-diphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),20,22,24-decaene;9,11,17,19-tetraphenyl-9,11,17,19-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12(27),13,15,20,22,24-decaene is sourced from PubChem (CID 164958993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).