19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene

C49H30BN3 — CID 174113512

About 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene

19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene (PubChem CID 174113512) has the molecular formula C49H30BN3 and a molecular weight of 671.61 g/mol. Its IUPAC name is 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene
• PubChem CID: 174113512
• Molecular Formula: C49H30BN3
• Molecular Weight: 671.61 g/mol
• Exact Mass: 671.25
• IUPAC Name: 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene
• SMILES: CC1(C)c2cccc3c2-n2c4c1cccc4c1c(-n4c5ccccc5c5ccccc54)cc4c(c12)B3n1c2ccc3ccccc3c2c2cccc-4c21
• InChI: InChI=1S/C49H30BN3/c1-49(2)35-19-10-18-33-43-41(51-38-22-7-5-14-29(38)30-15-6-8-23-39(30)51)26-34-31-16-9-17-32-42-28-13-4-3-12-27(28)24-25-40(42)53(45(31)32)50-37-21-11-20-36(49)47(37)52(46(33)35)48(43)44(34)50/h3-26H,1-2H3
• InChIKey: ZHHDBJFIBRBNKV-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.61
LogP ≤ 5	10.73
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 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene?

The IUPAC name of 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene (CID 174113512) is 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene.

What is the SMILES notation for 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene?

The canonical SMILES for 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene is CC1(C)c2cccc3c2-n2c4c1cccc4c1c(-n4c5ccccc5c5ccccc54)cc4c(c12)B3n1c2ccc3ccccc3c2c2cccc-4c21.

What is the InChIKey of 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene?

The InChIKey is ZHHDBJFIBRBNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30BN3/c1-49(2)35-19-10-18-33-43-41(51-38-22-7-5-14-29(38)30-15-6-8-23-39(30)51)26-34-31-16-9-17-32-42-28-13-4-3-12-27(28)24-25-40(42)53(45(31)32)50-37-21-11-20-36(49)47(37)52(46(33)35)48(43)44(34)50/h3-26H,1-2H3.

What are the key properties of 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene?

19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene has a molecular weight of 671.61 g/mol, XLogP of 10.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene is sourced from PubChem (CID 174113512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).