1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine

C63H53N5O2 — CID 169294312

About 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine (PubChem CID 169294312) has the molecular formula C63H53N5O2 and a molecular weight of 912.15 g/mol. Its IUPAC name is 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine
• PubChem CID: 169294312
• Molecular Formula: C63H53N5O2
• Molecular Weight: 912.15 g/mol
• Exact Mass: 911.42
• IUPAC Name: 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine
• SMILES: CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(Nc5ccccc5Nc5cc6c7c(c5)C(C)(C)c5cccc8c5N7c5c(cccc5C6(C)C)O8)c4)cc32)c1
• InChI: InChI=1S/C63H53N5O2/c1-61(2,3)40-30-31-64-57(33-40)67-53-29-26-39(38-16-9-8-10-17-38)32-46(53)45-28-27-44(37-54(45)67)69-43-19-13-18-41(34-43)65-51-22-11-12-23-52(51)66-42-35-49-58-50(36-42)63(6,7)48-21-15-25-56-60(48)68(58)59-47(62(49,4)5)20-14-24-55(59)70-56/h8-37,65-66H,1-7H3
• InChIKey: KDSGVJFMTDZZPD-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 63.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.15
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine?

The IUPAC name of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine (CID 169294312) is 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine.

What is the SMILES notation for 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine?

The canonical SMILES for 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine is CC(C)(C)c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(Nc5ccccc5Nc5cc6c7c(c5)C(C)(C)c5cccc8c5N7c5c(cccc5C6(C)C)O8)c4)cc32)c1.

What is the InChIKey of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine?

The InChIKey is KDSGVJFMTDZZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53N5O2/c1-61(2,3)40-30-31-64-57(33-40)67-53-29-26-39(38-16-9-8-10-17-38)32-46(53)45-28-27-44(37-54(45)67)69-43-19-13-18-41(34-43)65-51-22-11-12-23-52(51)66-42-35-49-58-50(36-42)63(6,7)48-21-15-25-56-60(48)68(58)59-47(62(49,4)5)20-14-24-55(59)70-56/h8-37,65-66H,1-7H3.

What are the key properties of 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine?

1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine has a molecular weight of 912.15 g/mol, XLogP of 17.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(14,14,22,22-tetramethyl-8-oxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-yl)benzene-1,2-diamine is sourced from PubChem (CID 169294312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).