4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C56H39N — CID 140932144

IUPAC4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3c(c2)N2c4cc(-c5ccccc5)ccc4C(c4ccccc4)(c4ccccc4)c4cccc(c42)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H39N/c1-7-20-40(21-8-1)42-34-36-48-52(38-42)57-53-39-43(41-22-9-2-10-23-41)35-37-49(53)56(46-28-15-5-16-29-46,47-30-17-6-18-31-47)51-33-19-32-50(54(51)57)55(48,44-24-11-3-12-25-44)45-26-13-4-14-27-45/h1-39H
InChIKeyQKROAYCYUXGORG-UHFFFAOYSA-N
MW725.94 g/mol
LogP13.88
Rot. Bonds6

About 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 140932144) has the molecular formula C56H39N and a molecular weight of 725.94 g/mol. Its IUPAC name is 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID140932144
Molecular FormulaC56H39N
Molecular Weight725.94 g/mol
Exact Mass725.31
IUPAC Name4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3c(c2)N2c4cc(-c5ccccc5)ccc4C(c4ccccc4)(c4ccccc4)c4cccc(c42)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H39N/c1-7-20-40(21-8-1)42-34-36-48-52(38-42)57-53-39-43(41-22-9-2-10-23-41)35-37-49(53)56(46-28-15-5-16-29-46,47-30-17-6-18-31-47)51-33-19-32-50(54(51)57)55(48,44-24-11-3-12-25-44)45-26-13-4-14-27-45/h1-39H
InChIKeyQKROAYCYUXGORG-UHFFFAOYSA-N
XLogP13.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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2,7,9,9-tetraphenyl-10-(9,9'-spirobi[fluorene]-1-yl)acridine
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9,9-bis(4-phenylphenyl)-10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]acridine
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4-carbazol-9-yl-14,14-diphenyl-8-(4-phenylphenyl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 155605565
21,21-dimethyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15,17,19,22,24-dodecaene;21,21-dimethyl-18,24-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene;21,21-diphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15,17,19,22,24-dodecaene;18,21,21,24-tetraphenyl-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
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8-methyl-8,14,14-triphenyl-4,18-dipyridin-2-yl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 160647194
N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118155143

Frequently Asked Questions

What is the IUPAC name of 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 140932144) is 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc3c(c2)N2c4cc(-c5ccccc5)ccc4C(c4ccccc4)(c4ccccc4)c4cccc(c42)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is QKROAYCYUXGORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N/c1-7-20-40(21-8-1)42-34-36-48-52(38-42)57-53-39-43(41-22-9-2-10-23-41)35-37-49(53)56(46-28-15-5-16-29-46,47-30-17-6-18-31-47)51-33-19-32-50(54(51)57)55(48,44-24-11-3-12-25-44)45-26-13-4-14-27-45/h1-39H.
What are the key properties of 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 725.94 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8,14,14,18-hexakis-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 140932144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).