16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene

About 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene

16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene (PubChem CID 166015296) has the molecular formula C46H36BN3 and a molecular weight of 641.63 g/mol. Its IUPAC name is 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene.

Molecular Properties

Compound Name	16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
PubChem CID	166015296
Molecular Formula	C46H36BN3
Molecular Weight	641.63 g/mol
Exact Mass	641.30
IUPAC Name	16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
SMILES	c1ccc2c(c1)CCC1c3ccccc3N(c3cc4c5c(c3)-n3c6ccccc6c6cccc(c63)B5c3cccc5c3N4C3CCCCC53)C21
InChI	InChI=1S/C46H36BN3/c1-2-12-29-27(11-1)23-24-35-32-15-3-6-20-38(32)48(44(29)35)28-25-41-43-42(26-28)50-40-22-8-5-14-31(40)34-17-10-19-37(46(34)50)47(43)36-18-9-16-33-30-13-4-7-21-39(30)49(41)45(33)36/h1-4,6-7,9-13,15-21,25-26,31,35,40,44H,5,8,14,22-24H2
InChIKey	HOUPVXHAOWNJMB-UHFFFAOYSA-N
XLogP	9.03
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

The IUPAC name of 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene (CID 166015296) is 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene.

What is the SMILES notation for 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

The canonical SMILES for 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene is c1ccc2c(c1)CCC1c3ccccc3N(c3cc4c5c(c3)-n3c6ccccc6c6cccc(c63)B5c3cccc5c3N4C3CCCCC53)C21.

What is the InChIKey of 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

The InChIKey is HOUPVXHAOWNJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BN3/c1-2-12-29-27(11-1)23-24-35-32-15-3-6-20-38(32)48(44(29)35)28-25-41-43-42(26-28)50-40-22-8-5-14-31(40)34-17-10-19-37(46(34)50)47(43)36-18-9-16-33-30-13-4-7-21-39(30)49(41)45(33)36/h1-4,6-7,9-13,15-21,25-26,31,35,40,44H,5,8,14,22-24H2.

What are the key properties of 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene has a molecular weight of 641.63 g/mol, XLogP of 9.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene is sourced from PubChem (CID 166015296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).