2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole

C45H27N3S — CID 129095223

IUPAC2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc8c9ccccc9n(-c9ccccc9)c8cc76)ccc5c43)s2)cc1
InChIInChI=1S/C45H27N3S/c1-3-11-29(12-4-1)45-46-44-42(49-45)24-21-28-19-20-30-25-32(22-23-33(30)43(28)44)48-39-18-10-8-16-35(39)37-26-36-34-15-7-9-17-38(34)47(40(36)27-41(37)48)31-13-5-2-6-14-31/h1-27H
InChIKeyNGVFFQSMLHWFDJ-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole

2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole (PubChem CID 129095223) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole
PubChem CID129095223
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc8c9ccccc9n(-c9ccccc9)c8cc76)ccc5c43)s2)cc1
InChIInChI=1S/C45H27N3S/c1-3-11-29(12-4-1)45-46-44-42(49-45)24-21-28-19-20-30-25-32(22-23-33(30)43(28)44)48-39-18-10-8-16-35(39)37-26-36-34-15-7-9-17-38(34)47(40(36)27-41(37)48)31-13-5-2-6-14-31/h1-27H
InChIKeyNGVFFQSMLHWFDJ-UHFFFAOYSA-N
XLogP12.46
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
6-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzothiazole
CID 145306641
2-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167453830
16-(1,2-diphenylnaphtho[1,2-e]benzimidazol-9-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134365350
7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
18-[4-(4-carbazol-9-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085802
2-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphtho[1,2-e][1,3]benzoxazole
CID 135253508
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 170267406
2-(4-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454413
16-(1,2-diphenylnaphtho[1,2-e]benzimidazol-10-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134365246
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole (CID 129095223) is 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc8c9ccccc9n(-c9ccccc9)c8cc76)ccc5c43)s2)cc1.
What is the InChIKey of 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole?
The InChIKey is NGVFFQSMLHWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-11-29(12-4-1)45-46-44-42(49-45)24-21-28-19-20-30-25-32(22-23-33(30)43(28)44)48-39-18-10-8-16-35(39)37-26-36-34-15-7-9-17-38(34)47(40(36)27-41(37)48)31-13-5-2-6-14-31/h1-27H.
What are the key properties of 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole?
2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole has a molecular weight of 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 129095223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).