4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile

C80H44N6S2 — CID 167165464

IUPAC4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C80H44N6S2/c81-45-61-73(47-35-39-67-59(43-47)51-23-7-13-29-63(51)83(67)49-19-3-1-4-20-49)62(46-82)78(86-66-32-16-10-28-58(66)76-70(86)42-38-56-54-26-12-18-34-72(54)88-80(56)76)74(48-36-40-68-60(44-48)52-24-8-14-30-64(52)84(68)50-21-5-2-6-22-50)77(61)85-65-31-15-9-27-57(65)75-69(85)41-37-55-53-25-11-17-33-71(53)87-79(55)75/h1-44H
InChIKeyUNNNISVVYJYTMN-UHFFFAOYSA-N
MW1153.41 g/mol
LogP21.89
Rot. Bonds6

About 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile

4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile (PubChem CID 167165464) has the molecular formula C80H44N6S2 and a molecular weight of 1153.41 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
PubChem CID167165464
Molecular FormulaC80H44N6S2
Molecular Weight1153.41 g/mol
Exact Mass1152.31
IUPAC Name4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C80H44N6S2/c81-45-61-73(47-35-39-67-59(43-47)51-23-7-13-29-63(51)83(67)49-19-3-1-4-20-49)62(46-82)78(86-66-32-16-10-28-58(66)76-70(86)42-38-56-54-26-12-18-34-72(54)88-80(56)76)74(48-36-40-68-60(44-48)52-24-8-14-30-64(52)84(68)50-21-5-2-6-22-50)77(61)85-65-31-15-9-27-57(65)75-69(85)41-37-55-53-25-11-17-33-71(53)87-79(55)75/h1-44H
InChIKeyUNNNISVVYJYTMN-UHFFFAOYSA-N
XLogP21.89
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.41
LogP ≤ 521.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170001442
2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 164819589
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-5-carbazol-9-ylbenzonitrile;5-carbazol-9-yl-2-[4-(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-nonaen-9-yl)phenyl]benzonitrile
CID 163732125
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
CID 126582573

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile (CID 167165464) is 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C#N)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
The InChIKey is UNNNISVVYJYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N6S2/c81-45-61-73(47-35-39-67-59(43-47)51-23-7-13-29-63(51)83(67)49-19-3-1-4-20-49)62(46-82)78(86-66-32-16-10-28-58(66)76-70(86)42-38-56-54-26-12-18-34-72(54)88-80(56)76)74(48-36-40-68-60(44-48)52-24-8-14-30-64(52)84(68)50-21-5-2-6-22-50)77(61)85-65-31-15-9-27-57(65)75-69(85)41-37-55-53-25-11-17-33-71(53)87-79(55)75/h1-44H.
What are the key properties of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile?
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1153.41 g/mol, XLogP of 21.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167165464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).