5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene

C42H36N6O — CID 155649937

About 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene

5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene (PubChem CID 155649937) has the molecular formula C42H36N6O and a molecular weight of 640.79 g/mol. Its IUPAC name is 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene
• PubChem CID: 155649937
• Molecular Formula: C42H36N6O
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.30
• IUPAC Name: 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene
• SMILES: CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5nc6n(-c7ccccc7)c7cc(C(C)(C)C)cnc7n6c5c4)cc32)c1
• InChI: InChI=1S/C42H36N6O/c1-26(2)27-19-20-43-39(21-27)47-35-14-10-9-13-32(35)33-17-15-30(23-36(33)47)49-31-16-18-34-37(24-31)48-40-38(22-28(25-44-40)42(3,4)5)46(41(48)45-34)29-11-7-6-8-12-29/h6-26H,1-5H3
• InChIKey: SYCSTNHVNHMXJV-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 62.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The IUPAC name of 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene (CID 155649937) is 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene.

What is the SMILES notation for 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The canonical SMILES for 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene is CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5nc6n(-c7ccccc7)c7cc(C(C)(C)C)cnc7n6c5c4)cc32)c1.

What is the InChIKey of 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The InChIKey is SYCSTNHVNHMXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O/c1-26(2)27-19-20-43-39(21-27)47-35-14-10-9-13-32(35)33-17-15-30(23-36(33)47)49-31-16-18-34-37(24-31)48-40-38(22-28(25-44-40)42(3,4)5)46(41(48)45-34)29-11-7-6-8-12-29/h6-26H,1-5H3.

What are the key properties of 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene has a molecular weight of 640.79 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-phenyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene is sourced from PubChem (CID 155649937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).