9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile

C50H35N3 — CID 130449589

IUPAC9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccccc1)C1C=CC=CC1=C2c1cccc(-c2ccc3c(c2)c2c(n3-c3cccc(-c4ccccc4)c3)NCC=C2)c1
InChIInChI=1S/C50H35N3/c51-32-33-23-25-43-46(28-33)48(35-14-5-2-6-15-35)41-20-7-8-21-42(41)49(43)39-18-9-16-36(29-39)38-24-26-47-45(31-38)44-22-11-27-52-50(44)53(47)40-19-10-17-37(30-40)34-12-3-1-4-13-34/h1-26,28-31,41,48,52H,27H2
InChIKeyCQNNYMLBPCEIFJ-UHFFFAOYSA-N
MW677.85 g/mol
LogP11.96
Rot. Bonds5

About 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile

9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile (PubChem CID 130449589) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile.

Molecular Properties

Compound Name9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile
PubChem CID130449589
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC Name9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1ccccc1)C1C=CC=CC1=C2c1cccc(-c2ccc3c(c2)c2c(n3-c3cccc(-c4ccccc4)c3)NCC=C2)c1
InChIInChI=1S/C50H35N3/c51-32-33-23-25-43-46(28-33)48(35-14-5-2-6-15-35)41-20-7-8-21-42(41)49(43)39-18-9-16-36(29-39)38-24-26-47-45(31-38)44-22-11-27-52-50(44)53(47)40-19-10-17-37(30-40)34-12-3-1-4-13-34/h1-26,28-31,41,48,52H,27H2
InChIKeyCQNNYMLBPCEIFJ-UHFFFAOYSA-N
XLogP11.96
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile?
The IUPAC name of 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile (CID 130449589) is 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile.
What is the SMILES notation for 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile?
The canonical SMILES for 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile is N#Cc1ccc2c(c1)C(c1ccccc1)C1C=CC=CC1=C2c1cccc(-c2ccc3c(c2)c2c(n3-c3cccc(-c4ccccc4)c3)NCC=C2)c1.
What is the InChIKey of 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile?
The InChIKey is CQNNYMLBPCEIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c51-32-33-23-25-43-46(28-33)48(35-14-5-2-6-15-35)41-20-7-8-21-42(41)49(43)39-18-9-16-36(29-39)38-24-26-47-45(31-38)44-22-11-27-52-50(44)53(47)40-19-10-17-37(30-40)34-12-3-1-4-13-34/h1-26,28-31,41,48,52H,27H2.
What are the key properties of 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile?
9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile has a molecular weight of 677.85 g/mol, XLogP of 11.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-10-[3-[9-(3-phenylphenyl)-1,2-dihydropyrido[2,3-b]indol-6-yl]phenyl]-8a,9-dihydroanthracene-2-carbonitrile is sourced from PubChem (CID 130449589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).