24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene

C50H54BN3 — CID 166013680

About 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene

24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene (PubChem CID 166013680) has the molecular formula C50H54BN3 and a molecular weight of 707.82 g/mol. Its IUPAC name is 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene.

Molecular Properties

• Compound Name: 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
• PubChem CID: 166013680
• Molecular Formula: C50H54BN3
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.44
• IUPAC Name: 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
• SMILES: Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)N1c5c(c(C)cc(C)c5C5(C)CCCCC15C)B4c1ccccc1N3c1ccccc1)C1(C)CCCCC21C
• InChI: InChI=1S/C50H54BN3/c1-31-26-32(2)42-39(27-31)53(49(7)24-16-14-22-47(42,49)5)36-29-40-45-41(30-36)54-46-43(48(6)23-15-17-25-50(48,54)8)33(3)28-34(4)44(46)51(45)37-20-12-13-21-38(37)52(40)35-18-10-9-11-19-35/h9-13,18-21,26-30H,14-17,22-25H2,1-8H3
• InChIKey: OYVGGLQOYJCRJT-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene?

The IUPAC name of 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene (CID 166013680) is 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene.

What is the SMILES notation for 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene?

The canonical SMILES for 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene is Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)N1c5c(c(C)cc(C)c5C5(C)CCCCC15C)B4c1ccccc1N3c1ccccc1)C1(C)CCCCC21C.

What is the InChIKey of 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene?

The InChIKey is OYVGGLQOYJCRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54BN3/c1-31-26-32(2)42-39(27-31)53(49(7)24-16-14-22-47(42,49)5)36-29-40-45-41(30-36)54-46-43(48(6)23-15-17-25-50(48,54)8)33(3)28-34(4)44(46)51(45)37-20-12-13-21-38(37)52(40)35-18-10-9-11-19-35/h9-13,18-21,26-30H,14-17,22-25H2,1-8H3.

What are the key properties of 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene?

24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene has a molecular weight of 707.82 g/mol, XLogP of 11.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8,10,12-tetramethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene is sourced from PubChem (CID 166013680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).