9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
C96H61N5 — CID 139480563
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-c7ccc(-c8cccc(-c9ccc(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13c%14c%15ccccc%15n(-c%15ccc(-c%16ccccc%16)cc%15)c%14ccc%13%12)ccc%11%10)cc9)c8)cc7)c6)c5ccc43)cc2)cc1
InChIInChI=1S/C96H61N5/c1-3-19-62(20-4-1)64-41-47-73(48-42-64)98-84-33-13-8-28-78(84)93-89(98)55-57-91-95(93)80-30-10-15-35-86(80)100(91)75-26-18-25-71(60-75)67-39-37-66(38-40-67)69-23-17-24-70(59-69)68-45-51-72(52-46-68)97-83-32-12-7-27-77(83)82-61-76(53-54-88(82)97)101-87-36-16-11-31-81(87)96-92(101)58-56-90-94(96)79-29-9-14-34-85(79)99(90)74-49-43-65(44-50-74)63-21-5-2-6-22-63/h1-61H
InChIKeyHGGHANHIRMXNLG-UHFFFAOYSA-N
MW1284.58 g/mol
LogP25.51
Rot. Bonds10
About 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 139480563) has the molecular formula C96H61N5 and a molecular weight of 1284.58 g/mol. Its IUPAC name is 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
Molecular Properties
| Compound Name | 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene |
|---|---|
| PubChem CID | 139480563 |
| Molecular Formula | C96H61N5 |
| Molecular Weight | 1284.58 g/mol |
| Exact Mass | 1283.49 |
| IUPAC Name | 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene |
| SMILES | c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-c7ccc(-c8cccc(-c9ccc(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13c%14c%15ccccc%15n(-c%15ccc(-c%16ccccc%16)cc%15)c%14ccc%13%12)ccc%11%10)cc9)c8)cc7)c6)c5ccc43)cc2)cc1 |
| InChI | InChI=1S/C96H61N5/c1-3-19-62(20-4-1)64-41-47-73(48-42-64)98-84-33-13-8-28-78(84)93-89(98)55-57-91-95(93)80-30-10-15-35-86(80)100(91)75-26-18-25-71(60-75)67-39-37-66(38-40-67)69-23-17-24-70(59-69)68-45-51-72(52-46-68)97-83-32-12-7-27-77(83)82-61-76(53-54-88(82)97)101-87-36-16-11-31-81(87)96-92(101)58-56-90-94(96)79-29-9-14-34-85(79)99(90)74-49-43-65(44-50-74)63-21-5-2-6-22-63/h1-61H |
| InChIKey | HGGHANHIRMXNLG-UHFFFAOYSA-N |
| XLogP | 25.51 |
| TPSA | 24.65 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1284.58 |
| LogP ≤ 5 | 25.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 139480563) is 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-c7ccc(-c8cccc(-c9ccc(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13c%14c%15ccccc%15n(-c%15ccc(-c%16ccccc%16)cc%15)c%14ccc%13%12)ccc%11%10)cc9)c8)cc7)c6)c5ccc43)cc2)cc1.
What is the InChIKey of 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is HGGHANHIRMXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61N5/c1-3-19-62(20-4-1)64-41-47-73(48-42-64)98-84-33-13-8-28-78(84)93-89(98)55-57-91-95(93)80-30-10-15-35-86(80)100(91)75-26-18-25-71(60-75)67-39-37-66(38-40-67)69-23-17-24-70(59-69)68-45-51-72(52-46-68)97-83-32-12-7-27-77(83)82-61-76(53-54-88(82)97)101-87-36-16-11-31-81(87)96-92(101)58-56-90-94(96)79-29-9-14-34-85(79)99(90)74-49-43-65(44-50-74)63-21-5-2-6-22-63/h1-61H.
What are the key properties of 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1284.58 g/mol, XLogP of 25.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylphenyl)-14-[3-[4-[3-[4-[3-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 139480563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139480563 — identifiers, structure, computed properties (public domain)
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