(9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene

C48H37N3S — CID 145326948

IUPAC(9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene
SMILESC=C1/C=C\C=C/N(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3C2=CCCC=C2)c2cc3c4c(c21)c1ccccc1n4C(=C/C)/C(=C\C)S3
InChIInChI=1S/C48H37N3S/c1-4-39-44(5-2)52-45-30-43-46(47-36-21-12-13-22-40(36)51(39)48(45)47)31(3)16-14-15-27-49(43)35-24-26-42-38(29-35)37-28-33(32-17-8-6-9-18-32)23-25-41(37)50(42)34-19-10-7-11-20-34/h4-6,8-10,12-30H,3,7,11H2,1-2H3/b16-14-,27-15-,39-4+,44-5+
InChIKeyOMRXDHGEQNQWBJ-ZBLNCIOBSA-N
MW687.91 g/mol
LogP13.87
Rot. Bonds3

About (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene

(9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene (PubChem CID 145326948) has the molecular formula C48H37N3S and a molecular weight of 687.91 g/mol. Its IUPAC name is (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene.

Molecular Properties

Compound Name(9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene
PubChem CID145326948
Molecular FormulaC48H37N3S
Molecular Weight687.91 g/mol
Exact Mass687.27
IUPAC Name(9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene
SMILESC=C1/C=C\C=C/N(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3C2=CCCC=C2)c2cc3c4c(c21)c1ccccc1n4C(=C/C)/C(=C\C)S3
InChIInChI=1S/C48H37N3S/c1-4-39-44(5-2)52-45-30-43-46(47-36-21-12-13-22-40(36)51(39)48(45)47)31(3)16-14-15-27-49(43)35-24-26-42-38(29-35)37-28-33(32-17-8-6-9-18-32)23-25-41(37)50(42)34-19-10-7-11-20-34/h4-6,8-10,12-30H,3,7,11H2,1-2H3/b16-14-,27-15-,39-4+,44-5+
InChIKeyOMRXDHGEQNQWBJ-ZBLNCIOBSA-N
XLogP13.87
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene with MolForge

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Related Compounds

3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 166723458
9-dibenzothiophen-1-yl-3-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazole
CID 167043312
3-[9-[4-[2-(4-chlorophenyl)-4-methyl-5-(3-methylidenecyclohexyl)-3,6-diphenylphenyl]phenyl]carbazol-3-yl]-9-cyclohexa-1,5-dien-1-ylcarbazole
CID 142347276
CID 174151922
CID 174151922
(20Z,22Z)-24-methylidene-19-(3-prop-2-enylphenyl)-15-oxa-8,19-diazahexacyclo[14.9.1.02,7.08,26.09,14.018,25]hexacosa-1(25),2,4,6,9,11,13,16(26),17,20,22-undecaene
CID 145326909
3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
benzene;4-[6-(4-bromophenyl)-9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl]-N-methyl-N-phenylaniline
CID 145407612
3-[6-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-5,6-dimethyl-9-(4-phenylphenyl)-7,8-dihydro-5H-carbazol-3-yl]-9-phenylcarbazole
CID 71261042

Frequently Asked Questions

What is the IUPAC name of (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene?
The IUPAC name of (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene (CID 145326948) is (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene.
What is the SMILES notation for (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene?
The canonical SMILES for (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene is C=C1/C=C\C=C/N(c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3C2=CCCC=C2)c2cc3c4c(c21)c1ccccc1n4C(=C/C)/C(=C\C)S3.
What is the InChIKey of (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene?
The InChIKey is OMRXDHGEQNQWBJ-ZBLNCIOBSA-N. The full InChI is InChI=1S/C48H37N3S/c1-4-39-44(5-2)52-45-30-43-46(47-36-21-12-13-22-40(36)51(39)48(45)47)31(3)16-14-15-27-49(43)35-24-26-42-38(29-35)37-28-33(32-17-8-6-9-18-32)23-25-41(37)50(42)34-19-10-7-11-20-34/h4-6,8-10,12-30H,3,7,11H2,1-2H3/b16-14-,27-15-,39-4+,44-5+.
What are the key properties of (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene?
(9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene has a molecular weight of 687.91 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,10E,16Z,18Z)-15-(9-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-3-yl)-9,10-di(ethylidene)-20-methylidene-11-thia-8,15-diazapentacyclo[10.9.1.02,7.08,22.014,21]docosa-1(21),2,4,6,12(22),13,16,18-octaene is sourced from PubChem (CID 145326948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).