9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C68H41N9 — CID 140779768

IUPAC9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILES[C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4cc([N+]#[C-])c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c([N+]#[C-])c4)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1
InChIInChI=1S/C68H41N9/c1-69-51-21-17-19-48(39-51)62-45-61(73-68(74-62)49-20-18-22-52(40-49)70-2)47-33-31-46(32-34-47)50-41-63(71-3)67(64(42-50)72-4)77-65-37-35-57(75(53-23-9-5-10-24-53)54-25-11-6-12-26-54)43-59(65)60-44-58(36-38-66(60)77)76(55-27-13-7-14-28-55)56-29-15-8-16-30-56/h5-45H
InChIKeyUBKBFDIWPRCRKE-UHFFFAOYSA-N
MW984.14 g/mol
LogP19.38
Rot. Bonds11

About 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 140779768) has the molecular formula C68H41N9 and a molecular weight of 984.14 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID140779768
Molecular FormulaC68H41N9
Molecular Weight984.14 g/mol
Exact Mass983.35
IUPAC Name9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILES[C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4cc([N+]#[C-])c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c([N+]#[C-])c4)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1
InChIInChI=1S/C68H41N9/c1-69-51-21-17-19-48(39-51)62-45-61(73-68(74-62)49-20-18-22-52(40-49)70-2)47-33-31-46(32-34-47)50-41-63(71-3)67(64(42-50)72-4)77-65-37-35-57(75(53-23-9-5-10-24-53)54-25-11-6-12-26-54)43-59(65)60-44-58(36-38-66(60)77)76(55-27-13-7-14-28-55)56-29-15-8-16-30-56/h5-45H
InChIKeyUBKBFDIWPRCRKE-UHFFFAOYSA-N
XLogP19.38
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.14
LogP ≤ 519.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine with MolForge

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Related Compounds

4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 140779440
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 140779651
2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140779485
2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 140779572
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine
CID 126730668
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,6-diisocyanophenyl]carbazole
CID 140779278
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine
CID 140779531
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 140779758
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 126730253
4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
CID 140779783
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 140779768) is 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is [C-]#[N+]c1cccc(-c2cc(-c3ccc(-c4cc([N+]#[C-])c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c([N+]#[C-])c4)cc3)nc(-c3cccc([N+]#[C-])c3)n2)c1.
What is the InChIKey of 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is UBKBFDIWPRCRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N9/c1-69-51-21-17-19-48(39-51)62-45-61(73-68(74-62)49-20-18-22-52(40-49)70-2)47-33-31-46(32-34-47)50-41-63(71-3)67(64(42-50)72-4)77-65-37-35-57(75(53-23-9-5-10-24-53)54-25-11-6-12-26-54)43-59(65)60-44-58(36-38-66(60)77)76(55-27-13-7-14-28-55)56-29-15-8-16-30-56/h5-45H.
What are the key properties of 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 984.14 g/mol, XLogP of 19.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 140779768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).