9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole

C50H29N5 — CID 140877367

IUPAC9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1
InChIInChI=1S/C50H29N5/c1-51-33-27-32(28-34(29-33)52-2)42-30-37(54-44-22-12-9-19-38(44)39-20-10-13-23-45(39)54)31-43-40-25-26-47-48(50(40)55(49(42)43)36-17-7-4-8-18-36)41-21-11-14-24-46(41)53(47)35-15-5-3-6-16-35/h3-31H
InChIKeyKSHXAWHEBYQIFY-UHFFFAOYSA-N
MW699.82 g/mol
LogP13.75
Rot. Bonds4

About 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole

9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole (PubChem CID 140877367) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole
PubChem CID140877367
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1
InChIInChI=1S/C50H29N5/c1-51-33-27-32(28-34(29-33)52-2)42-30-37(54-44-22-12-9-19-38(44)39-20-10-13-23-45(39)54)31-43-40-25-26-47-48(50(40)55(49(42)43)36-17-7-4-8-18-36)41-21-11-14-24-46(41)53(47)35-15-5-3-6-16-35/h3-31H
InChIKeyKSHXAWHEBYQIFY-UHFFFAOYSA-N
XLogP13.75
TPSA23.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,12-diphenylindolo[3,2-c]carbazole
CID 22105108
15-(3,5-diphenylphenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 146180861
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[5-(3-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 153432206
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
12-phenyl-5-[3-phenyl-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-c]carbazole
CID 58038424
12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 155646868
5-[3-[11-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-12-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917462
4-(2,6-diphenylpyrimidin-4-yl)-5,12-diphenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[3,2-c]carbazole
CID 134598177
12-[2-[4-carbazol-9-yl-6-[4-(2-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-isocyanophenyl]-5-phenylindolo[3,2-c]carbazole
CID 170533192
12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole
CID 140820513
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[3,2-c]carbazole-11-carbonitrile
CID 134598012
deuterium monohydride;15-(3,5-diphenylphenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 158903213

Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole?
The IUPAC name of 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole (CID 140877367) is 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole.
What is the SMILES notation for 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole?
The canonical SMILES for 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc(-n3c4ccccc4c4ccccc43)cc3c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1.
What is the InChIKey of 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole?
The InChIKey is KSHXAWHEBYQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-51-33-27-32(28-34(29-33)52-2)42-30-37(54-44-22-12-9-19-38(44)39-20-10-13-23-45(39)54)31-43-40-25-26-47-48(50(40)55(49(42)43)36-17-7-4-8-18-36)41-21-11-14-24-46(41)53(47)35-15-5-3-6-16-35/h3-31H.
What are the key properties of 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole?
9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole has a molecular weight of 699.82 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-yl-11-(3,5-diisocyanophenyl)-5,12-diphenylindolo[3,2-c]carbazole is sourced from PubChem (CID 140877367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).