16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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

C50H52BN3 — CID 166013533

About 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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 166013533) has the molecular formula C50H52BN3 and a molecular weight of 705.80 g/mol. Its IUPAC name is 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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: 166013533
• Molecular Formula: C50H52BN3
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.43
• IUPAC Name: 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cccc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C50H52BN3/c1-46(2,3)31-22-23-40-36(28-31)48(5)25-11-12-26-49(48,6)53(40)32-29-41-43-42(30-32)54-45-35(47(4)24-10-13-27-50(47,54)7)18-15-20-38(45)51(43)37-19-14-17-34-33-16-8-9-21-39(33)52(41)44(34)37/h8-9,14-23,28-30H,10-13,24-27H2,1-7H3
• InChIKey: MTUAHHGZRJJJFU-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	10.71
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 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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 166013533) is 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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 CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cccc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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 MTUAHHGZRJJJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52BN3/c1-46(2,3)31-22-23-40-36(28-31)48(5)25-11-12-26-49(48,6)53(40)32-29-41-43-42(30-32)54-45-35(47(4)24-10-13-27-50(47,54)7)18-15-20-38(45)51(43)37-19-14-17-34-33-16-8-9-21-39(33)52(41)44(34)37/h8-9,14-23,28-30H,10-13,24-27H2,1-7H3.

What are the key properties of 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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 705.80 g/mol, XLogP of 10.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-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 166013533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).