9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole

C46H27N3 — CID 167336267

IUPAC9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2c([N+]#[C-])cccc2-n2c3ccccc3c3ccccc32)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C46H27N3/c1-47-33-28-31(45-38-21-8-6-19-36(38)44(30-15-4-3-5-16-30)37-20-7-9-22-39(37)45)27-32(29-33)46-40(48-2)23-14-26-43(46)49-41-24-12-10-17-34(41)35-18-11-13-25-42(35)49/h3-29H
InChIKeyPYRUSHBKRXCOJM-UHFFFAOYSA-N
MW621.74 g/mol
LogP13.19
Rot. Bonds4

About 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole

9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole (PubChem CID 167336267) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
PubChem CID167336267
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2c([N+]#[C-])cccc2-n2c3ccccc3c3ccccc32)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C46H27N3/c1-47-33-28-31(45-38-21-8-6-19-36(38)44(30-15-4-3-5-16-30)37-20-7-9-22-39(37)45)27-32(29-33)46-40(48-2)23-14-26-43(46)49-41-24-12-10-17-34(41)35-18-11-13-25-42(35)49/h3-29H
InChIKeyPYRUSHBKRXCOJM-UHFFFAOYSA-N
XLogP13.19
TPSA13.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336428
[2-isocyano-5-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]phenyl]-triphenylsilane
CID 153318722
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
9-[3-isocyano-2-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]carbazole
CID 153462869
9-[3-isocyano-2-[16-(4-isocyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]phenyl]carbazole
CID 167399484
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 167336401
3-[2-isocyano-6-(3-isocyanocarbazol-9-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 167382188
9-[3,5-di(carbazol-9-yl)-2-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793848
9-[2-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 153462816
3-(2-carbazol-9-yl-6-isocyanophenyl)-5-triphenylsilylbenzonitrile
CID 153318872

Frequently Asked Questions

What is the IUPAC name of 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The IUPAC name of 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole (CID 167336267) is 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The canonical SMILES for 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole is [C-]#[N+]c1cc(-c2c([N+]#[C-])cccc2-n2c3ccccc3c3ccccc32)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
The InChIKey is PYRUSHBKRXCOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-47-33-28-31(45-38-21-8-6-19-36(38)44(30-15-4-3-5-16-30)37-20-7-9-22-39(37)45)27-32(29-33)46-40(48-2)23-14-26-43(46)49-41-24-12-10-17-34(41)35-18-11-13-25-42(35)49/h3-29H.
What are the key properties of 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole?
9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole has a molecular weight of 621.74 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 167336267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).