4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile

C63H37N3 — CID 118920567

IUPAC4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1-n1c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc31)-c1ccccc1C21c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C63H37N3/c64-38-48-33-49(39-65)62(66-58-31-27-44(40-15-5-1-6-16-40)34-53(58)54-35-45(28-32-59(54)66)41-17-7-2-8-18-41)60-52-23-13-14-24-55(52)63(61(48)60)56-36-46(42-19-9-3-10-20-42)25-29-50(56)51-30-26-47(37-57(51)63)43-21-11-4-12-22-43/h1-37H
InChIKeyAQPYMRFQVWEUNL-UHFFFAOYSA-N
MW836.01 g/mol
LogP15.54
Rot. Bonds5

About 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile

4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile (PubChem CID 118920567) has the molecular formula C63H37N3 and a molecular weight of 836.01 g/mol. Its IUPAC name is 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile
PubChem CID118920567
Molecular FormulaC63H37N3
Molecular Weight836.01 g/mol
Exact Mass835.30
IUPAC Name4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1-n1c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc31)-c1ccccc1C21c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C63H37N3/c64-38-48-33-49(39-65)62(66-58-31-27-44(40-15-5-1-6-16-40)34-53(58)54-35-45(28-32-59(54)66)41-17-7-2-8-18-41)60-52-23-13-14-24-55(52)63(61(48)60)56-36-46(42-19-9-3-10-20-42)25-29-50(56)51-30-26-47(37-57(51)63)43-21-11-4-12-22-43/h1-37H
InChIKeyAQPYMRFQVWEUNL-UHFFFAOYSA-N
XLogP15.54
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.01
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-[2'-[4-(3-tert-butyl-6-phenylcarbazol-9-yl)-3-cyano-5-isocyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-3-isocyanobenzonitrile
CID 140704973
6'-(6,9-diphenylcarbazol-3-yl)-1',2',3'-triphenylspiro[fluorene-9,4'-indeno[1,2-c]pyrrole]
CID 171053590
5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 155030617
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
3-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 126538623
9-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)carbazole
CID 129258967
7'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 166796512
3,6-bis[4-[3,6-bis(9,9-diphenylfluoren-2-yl)carbazol-9-yl]phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306581
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-1'-ylbenzonitrile
CID 139507209
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-2'-ylbenzonitrile
CID 139507224
9-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]carbazole
CID 59195147
N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(9,9'-spirobi[fluorene]-4-yl)carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 142391304

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile?
The IUPAC name of 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile (CID 118920567) is 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile.
What is the SMILES notation for 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile?
The canonical SMILES for 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile is N#Cc1cc(C#N)c2c(c1-n1c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc31)-c1ccccc1C21c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile?
The InChIKey is AQPYMRFQVWEUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N3/c64-38-48-33-49(39-65)62(66-58-31-27-44(40-15-5-1-6-16-40)34-53(58)54-35-45(28-32-59(54)66)41-17-7-2-8-18-41)60-52-23-13-14-24-55(52)63(61(48)60)56-36-46(42-19-9-3-10-20-42)25-29-50(56)51-30-26-47(37-57(51)63)43-21-11-4-12-22-43/h1-37H.
What are the key properties of 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile?
4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile has a molecular weight of 836.01 g/mol, XLogP of 15.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile is sourced from PubChem (CID 118920567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).