13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C44H35N — CID 137447855

IUPAC13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESC=C/C=c1/cccc/c1=C(/C)c1cccc(-c2cc3c4c(c2)c2cc(-c5ccccc5)ccc2n4-c2ccccc2C3(C)C)c1
InChIInChI=1S/C44H35N/c1-5-14-31-17-9-10-20-36(31)29(2)32-18-13-19-33(25-32)35-27-38-37-26-34(30-15-7-6-8-16-30)23-24-41(37)45-42-22-12-11-21-39(42)44(3,4)40(28-35)43(38)45/h5-28H,1H2,2-4H3/b31-14-,36-29+
InChIKeyMXDHHZTXSIFWLE-PZXSSFOLSA-N
MW577.77 g/mol
LogP9.94
Rot. Bonds4

About 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 137447855) has the molecular formula C44H35N and a molecular weight of 577.77 g/mol. Its IUPAC name is 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID137447855
Molecular FormulaC44H35N
Molecular Weight577.77 g/mol
Exact Mass577.28
IUPAC Name13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESC=C/C=c1/cccc/c1=C(/C)c1cccc(-c2cc3c4c(c2)c2cc(-c5ccccc5)ccc2n4-c2ccccc2C3(C)C)c1
InChIInChI=1S/C44H35N/c1-5-14-31-17-9-10-20-36(31)29(2)32-18-13-19-33(25-32)35-27-38-37-26-34(30-15-7-6-8-16-30)23-24-41(37)45-42-22-12-11-21-39(42)44(3,4)40(28-35)43(38)45/h5-28H,1H2,2-4H3/b31-14-,36-29+
InChIKeyMXDHHZTXSIFWLE-PZXSSFOLSA-N
XLogP9.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 88855533
10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123456756
13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123975010
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-[3-[4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 161050587
4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 89211308
5-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;16-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158506811
13,13-dimethyl-5,10-bis(4-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892990
5,10-bis(3,5-diphenylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 88855514
13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine
CID 70893229
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;10-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;5-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 157327950
8,8,14,14-tetramethyl-5-phenyl-17-(4-phenylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 70892815
5,10,13,13-tetramethyl-16-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 164799461

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 137447855) is 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is C=C/C=c1/cccc/c1=C(/C)c1cccc(-c2cc3c4c(c2)c2cc(-c5ccccc5)ccc2n4-c2ccccc2C3(C)C)c1.
What is the InChIKey of 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is MXDHHZTXSIFWLE-PZXSSFOLSA-N. The full InChI is InChI=1S/C44H35N/c1-5-14-31-17-9-10-20-36(31)29(2)32-18-13-19-33(25-32)35-27-38-37-26-34(30-15-7-6-8-16-30)23-24-41(37)45-42-22-12-11-21-39(42)44(3,4)40(28-35)43(38)45/h5-28H,1H2,2-4H3/b31-14-,36-29+.
What are the key properties of 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 577.77 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-5-phenyl-10-[3-[(1E)-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]ethyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 137447855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).