9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene

C70H65N3O — CID 164795638

About 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene

9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene (PubChem CID 164795638) has the molecular formula C70H65N3O and a molecular weight of 964.31 g/mol. Its IUPAC name is 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
• PubChem CID: 164795638
• Molecular Formula: C70H65N3O
• Molecular Weight: 964.31 g/mol
• Exact Mass: 963.51
• IUPAC Name: 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)-n2c4ccccc4c4c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)ccc(c42)O3)cc1
• InChI: InChI=1S/C70H65N3O/c1-67(2,3)45-22-31-58-53(38-45)54-39-46(68(4,5)6)23-32-59(54)71(58)49-26-17-42(18-27-49)44-21-35-63-62(37-44)73-57-16-14-13-15-52(57)65-51(30-36-64(74-63)66(65)73)43-19-28-50(29-20-43)72-60-33-24-47(69(7,8)9)40-55(60)56-41-48(70(10,11)12)25-34-61(56)72/h13-41H,1-12H3
• InChIKey: QWLBSXGJNVNFJW-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.31
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?

The IUPAC name of 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene (CID 164795638) is 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene.

What is the SMILES notation for 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?

The canonical SMILES for 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc3c(c2)-n2c4ccccc4c4c(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)ccc(c42)O3)cc1.

What is the InChIKey of 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?

The InChIKey is QWLBSXGJNVNFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65N3O/c1-67(2,3)45-22-31-58-53(38-45)54-39-46(68(4,5)6)23-32-59(54)71(58)49-26-17-42(18-27-49)44-21-35-63-62(37-44)73-57-16-14-13-15-52(57)65-51(30-36-64(74-63)66(65)73)43-19-28-50(29-20-43)72-60-33-24-47(69(7,8)9)40-55(60)56-41-48(70(10,11)12)25-34-61(56)72/h13-41H,1-12H3.

What are the key properties of 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene?

9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene has a molecular weight of 964.31 g/mol, XLogP of 19.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene is sourced from PubChem (CID 164795638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).