14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene

C46H36N2 — CID 174297623

IUPAC14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
SMILESC1=CCCC(C2=CC(n3c4c(c5c6c7ccccc7n(-c7ccc8ccccc8c7)c6ccc53)C=CCC4)CC(c3ccccc3)=C2)=C1
InChIInChI=1S/C46H36N2/c1-3-13-31(14-4-1)35-27-36(32-15-5-2-6-16-32)30-38(29-35)48-42-22-12-10-20-40(42)46-44(48)26-25-43-45(46)39-19-9-11-21-41(39)47(43)37-24-23-33-17-7-8-18-34(33)28-37/h1-5,7-11,13-15,17-21,23-28,30,38H,6,12,16,22,29H2
InChIKeyLLUSAKBBBDEHOO-UHFFFAOYSA-N
MW616.81 g/mol
LogP12.08
Rot. Bonds4

About 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene

14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene (PubChem CID 174297623) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene.

Molecular Properties

Compound Name14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
PubChem CID174297623
Molecular FormulaC46H36N2
Molecular Weight616.81 g/mol
Exact Mass616.29
IUPAC Name14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
SMILESC1=CCCC(C2=CC(n3c4c(c5c6c7ccccc7n(-c7ccc8ccccc8c7)c6ccc53)C=CCC4)CC(c3ccccc3)=C2)=C1
InChIInChI=1S/C46H36N2/c1-3-13-31(14-4-1)35-27-36(32-15-5-2-6-16-32)30-38(29-35)48-42-22-12-10-20-40(42)46-44(48)26-25-43-45(46)39-19-9-11-21-41(39)47(43)37-24-23-33-17-7-8-18-34(33)28-37/h1-5,7-11,13-15,17-21,23-28,30,38H,6,12,16,22,29H2
InChIKeyLLUSAKBBBDEHOO-UHFFFAOYSA-N
XLogP12.08
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene with MolForge

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Related Compounds

9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 130184110
14-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 170123117
9-(2,6-diphenyl-4-pyridinyl)-14-naphthalen-2-yl-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 140937339
11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 170927904
5-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-22-[4-[4-[4-[5,15-di(cyclohexa-2,4-dien-1-yl)-39-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-29-phenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),4(19),6(18),7,9,11,13,16,20,24,26,28(36),30(35),33,37,40-hexadecaen-22-yl]phenyl]-6-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-15,29,39-triphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2(21),3,6(18),7,9,11,13,16,19,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 89303910
9-(6-phenylnaphthalen-2-yl)-14-(3-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-nonaene
CID 138747293
9-(2,3-dihydrochrysen-2-yl)-3-(9-naphthalen-2-yl-7,8-dihydrocarbazol-3-yl)carbazole
CID 155471818
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
14-anthracen-2-yl-9-naphthalen-2-yl-6-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 172545565
9,14-dinaphthalen-2-yl-6-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170927996
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-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 134442711

Frequently Asked Questions

What is the IUPAC name of 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?
The IUPAC name of 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene (CID 174297623) is 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene.
What is the SMILES notation for 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?
The canonical SMILES for 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene is C1=CCCC(C2=CC(n3c4c(c5c6c7ccccc7n(-c7ccc8ccccc8c7)c6ccc53)C=CCC4)CC(c3ccccc3)=C2)=C1.
What is the InChIKey of 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?
The InChIKey is LLUSAKBBBDEHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2/c1-3-13-31(14-4-1)35-27-36(32-15-5-2-6-16-32)30-38(29-35)48-42-22-12-10-20-40(42)46-44(48)26-25-43-45(46)39-19-9-11-21-41(39)47(43)37-24-23-33-17-7-8-18-34(33)28-37/h1-5,7-11,13-15,17-21,23-28,30,38H,6,12,16,22,29H2.
What are the key properties of 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?
14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene has a molecular weight of 616.81 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene is sourced from PubChem (CID 174297623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).