(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene

C57H38N4S — CID 142304787

IUPAC(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene
SMILESC=c1sc2c(/c1=C/C=C\C)c1ccccc1c1c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21
InChIInChI=1S/C57H38N4S/c1-3-4-24-42-36(2)62-56-54(42)45-27-15-14-26-44(45)53-47-34-40(39-29-31-51-46(33-39)43-25-16-17-28-50(43)60(51)41-22-12-7-13-23-41)30-32-52(47)61(55(53)56)57-58-48(37-18-8-5-9-19-37)35-49(59-57)38-20-10-6-11-21-38/h3-35H,2H2,1H3/b4-3-,42-24+
InChIKeyLHYYNNURANZSFP-NAFQCFNNSA-N
MW811.03 g/mol
LogP13.81
Rot. Bonds6

About (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene

(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene (PubChem CID 142304787) has the molecular formula C57H38N4S and a molecular weight of 811.03 g/mol. Its IUPAC name is (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene.

Molecular Properties

Compound Name(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene
PubChem CID142304787
Molecular FormulaC57H38N4S
Molecular Weight811.03 g/mol
Exact Mass810.28
IUPAC Name(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene
SMILESC=c1sc2c(/c1=C/C=C\C)c1ccccc1c1c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21
InChIInChI=1S/C57H38N4S/c1-3-4-24-42-36(2)62-56-54(42)45-27-15-14-26-44(45)53-47-34-40(39-29-31-51-46(33-39)43-25-16-17-28-50(43)60(51)41-22-12-7-13-23-41)30-32-52(47)61(55(53)56)57-58-48(37-18-8-5-9-19-37)35-49(59-57)38-20-10-6-11-21-38/h3-35H,2H2,1H3/b4-3-,42-24+
InChIKeyLHYYNNURANZSFP-NAFQCFNNSA-N
XLogP13.81
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene with MolForge

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Related Compounds

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 158138406
11-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-8-(9-phenylcarbazol-3-yl)indolo[3,2-c]isoquinolin-5-one
CID 164807145
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-9-phenylcarbazole
CID 157253653
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
11-phenyl-12-[3-[6-phenyl-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]indolo[2,3-a]carbazole
CID 121465287
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
24-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159462123
3-(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole
CID 70934573
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene?
The IUPAC name of (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene (CID 142304787) is (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene.
What is the SMILES notation for (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene?
The canonical SMILES for (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene is C=c1sc2c(/c1=C/C=C\C)c1ccccc1c1c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3n(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21.
What is the InChIKey of (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene?
The InChIKey is LHYYNNURANZSFP-NAFQCFNNSA-N. The full InChI is InChI=1S/C57H38N4S/c1-3-4-24-42-36(2)62-56-54(42)45-27-15-14-26-44(45)53-47-34-40(39-29-31-51-46(33-39)43-25-16-17-28-50(43)60(51)41-22-12-7-13-23-41)30-32-52(47)61(55(53)56)57-58-48(37-18-8-5-9-19-37)35-49(59-57)38-20-10-6-11-21-38/h3-35H,2H2,1H3/b4-3-,42-24+.
What are the key properties of (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene?
(5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene has a molecular weight of 811.03 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-but-2-enylidene]-20-(4,6-diphenylpyrimidin-2-yl)-4-methylidene-16-(9-phenylcarbazol-3-yl)-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14(19),15,17-octaene is sourced from PubChem (CID 142304787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).