4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile

C48H29N3S2 — CID 139455128

IUPAC4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile
SMILESCc1c(-c2nc3ccccc3s2)cc(-c2cc(-c3ccc(C#N)cc3)cc(-c3cc4ccccc4c4ccccc34)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C48H29N3S2/c1-29-40(47-50-43-14-6-8-16-45(43)52-47)26-35(27-41(29)48-51-44-15-7-9-17-46(44)53-48)34-22-33(31-20-18-30(28-49)19-21-31)23-36(24-34)42-25-32-10-2-3-11-37(32)38-12-4-5-13-39(38)42/h2-27H,1H3
InChIKeyURNNRWGHSYUVRX-UHFFFAOYSA-N
MW711.92 g/mol
LogP13.73
Rot. Bonds5

About 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile

4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile (PubChem CID 139455128) has the molecular formula C48H29N3S2 and a molecular weight of 711.92 g/mol. Its IUPAC name is 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile
PubChem CID139455128
Molecular FormulaC48H29N3S2
Molecular Weight711.92 g/mol
Exact Mass711.18
IUPAC Name4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile
SMILESCc1c(-c2nc3ccccc3s2)cc(-c2cc(-c3ccc(C#N)cc3)cc(-c3cc4ccccc4c4ccccc34)c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C48H29N3S2/c1-29-40(47-50-43-14-6-8-16-45(43)52-47)26-35(27-41(29)48-51-44-15-7-9-17-46(44)53-48)34-22-33(31-20-18-30(28-49)19-21-31)23-36(24-34)42-25-32-10-2-3-11-37(32)38-12-4-5-13-39(38)42/h2-27H,1H3
InChIKeyURNNRWGHSYUVRX-UHFFFAOYSA-N
XLogP13.73
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.92
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenanthren-9-ylbenzonitrile
CID 89027020
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile
CID 177464380
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile?
The IUPAC name of 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile (CID 139455128) is 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile?
The canonical SMILES for 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile is Cc1c(-c2nc3ccccc3s2)cc(-c2cc(-c3ccc(C#N)cc3)cc(-c3cc4ccccc4c4ccccc34)c2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile?
The InChIKey is URNNRWGHSYUVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S2/c1-29-40(47-50-43-14-6-8-16-45(43)52-47)26-35(27-41(29)48-51-44-15-7-9-17-46(44)53-48)34-22-33(31-20-18-30(28-49)19-21-31)23-36(24-34)42-25-32-10-2-3-11-37(32)38-12-4-5-13-39(38)42/h2-27H,1H3.
What are the key properties of 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile?
4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile has a molecular weight of 711.92 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(1,3-benzothiazol-2-yl)-4-methylphenyl]-5-phenanthren-9-ylphenyl]benzonitrile is sourced from PubChem (CID 139455128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).