4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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

C52H39N3 — CID 176824227

IUPAC4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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
SMILESCC(C)(C)c1cccc2c1c1c3c4ccccc4n(-c4ccccc4)c3ccc1n2-c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C52H39N3/c1-52(2,3)41-24-16-28-46-50(41)51-48(32-31-47-49(51)39-23-12-15-27-44(39)54(47)36-19-8-5-9-20-36)55(46)42-25-13-10-21-37(42)34-29-30-45-40(33-34)38-22-11-14-26-43(38)53(45)35-17-6-4-7-18-35/h4-33H,1-3H3
InChIKeyHPVMTVYBLZLJPG-UHFFFAOYSA-N
MW705.91 g/mol
LogP13.94
Rot. Bonds4

About 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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

4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 176824227) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 Name4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 CID176824227
Molecular FormulaC52H39N3
Molecular Weight705.91 g/mol
Exact Mass705.31
IUPAC Name4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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
SMILESCC(C)(C)c1cccc2c1c1c3c4ccccc4n(-c4ccccc4)c3ccc1n2-c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C52H39N3/c1-52(2,3)41-24-16-28-46-50(41)51-48(32-31-47-49(51)39-23-12-15-27-44(39)54(47)36-19-8-5-9-20-36)55(46)42-25-13-10-21-37(42)34-29-30-45-40(33-34)38-22-11-14-26-43(38)53(45)35-17-6-4-7-18-35/h4-33H,1-3H3
InChIKeyHPVMTVYBLZLJPG-UHFFFAOYSA-N
XLogP13.94
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 with MolForge

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Related Compounds

9-[2-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-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 176824399
9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-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 176824256
3-(2-tert-butylphenyl)-9-phenylcarbazole
CID 165169210
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
3-(9-phenylcarbazol-3-yl)-9-[2-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590325
4,5,6,7-tetradeuterio-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 176824390
5-[9-[2-(2-carbazol-9-ylphenyl)phenyl]carbazol-4-yl]-3,9-diphenylcarbazole
CID 171596813
9-[2-(5,9-diphenylcarbazol-2-yl)phenyl]-14-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 176824343
3-(3-carbazol-9-ylphenyl)-9-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 170060135
3-[9-(9-phenylcarbazol-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 167219651
3-(9-phenylcarbazol-3-yl)-9-[2-[4-(4-phenylphenyl)phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[3-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 161093250
4-(9-phenylcarbazol-2-yl)-9-[2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]carbazole
CID 170386628

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 176824227) is 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 CC(C)(C)c1cccc2c1c1c3c4ccccc4n(-c4ccccc4)c3ccc1n2-c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 HPVMTVYBLZLJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-52(2,3)41-24-16-28-46-50(41)51-48(32-31-47-49(51)39-23-12-15-27-44(39)54(47)36-19-8-5-9-20-36)55(46)42-25-13-10-21-37(42)34-29-30-45-40(33-34)38-22-11-14-26-43(38)53(45)35-17-6-4-7-18-35/h4-33H,1-3H3.
What are the key properties of 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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?
4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 705.91 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-14-phenyl-9-[2-(9-phenylcarbazol-3-yl)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 176824227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).