9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile

C54H35N2OP — CID 121310650

IUPAC9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4P6(=O)c4ccccc4)c4ccccc34)cc21
InChIInChI=1S/C54H35N2OP/c1-54(2)45-30-33(32-55)24-26-36(45)37-27-25-34(31-46(37)54)50-39-17-6-8-19-41(39)52(42-20-9-7-18-40(42)50)56-47-22-12-10-21-44(47)51-48(56)29-28-43-38-16-11-13-23-49(38)58(57,53(43)51)35-14-4-3-5-15-35/h3-31H,1-2H3
InChIKeyLEIZCGRFFZEGKQ-UHFFFAOYSA-N
MW758.86 g/mol
LogP12.55
Rot. Bonds3

About 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile

9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile (PubChem CID 121310650) has the molecular formula C54H35N2OP and a molecular weight of 758.86 g/mol. Its IUPAC name is 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
PubChem CID121310650
Molecular FormulaC54H35N2OP
Molecular Weight758.86 g/mol
Exact Mass758.25
IUPAC Name9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4P6(=O)c4ccccc4)c4ccccc34)cc21
InChIInChI=1S/C54H35N2OP/c1-54(2)45-30-33(32-55)24-26-36(45)37-27-25-34(31-46(37)54)50-39-17-6-8-19-41(39)52(42-20-9-7-18-40(42)50)56-47-22-12-10-21-44(47)51-48(56)29-28-43-38-16-11-13-23-49(38)58(57,53(43)51)35-14-4-3-5-15-35/h3-31H,1-2H3
InChIKeyLEIZCGRFFZEGKQ-UHFFFAOYSA-N
XLogP12.55
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310651
9,9-dimethyl-7-[10-(11-oxo-11-phenylphosphindolo[3,2-b]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 121310273
5-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310688
5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310611
5-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310631
3-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 121310641
5-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide;5-[4-(9,9-dimethylfluoren-4-yl)phenyl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 158459406
5-(9,10-dinaphthalen-1-ylanthracen-2-yl)-12-phenylphosphindolo[3,2-c]carbazole 12-oxide;5-(9,10-diphenylanthracen-2-yl)-12-phenylphosphindolo[3,2-c]carbazole 12-oxide;5-(10-naphthalen-2-ylanthracen-9-yl)-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 157412399
5-(3,5-diphenylphenyl)-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310570
7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 122486740
5-[4,6-bis(4-phenylphenyl)-2-pyridinyl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310584
5-[4-(4-naphthalen-2-ylphenyl)phenyl]-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310677

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile (CID 121310650) is 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3c4ccccc4c(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4P6(=O)c4ccccc4)c4ccccc34)cc21.
What is the InChIKey of 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?
The InChIKey is LEIZCGRFFZEGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N2OP/c1-54(2)45-30-33(32-55)24-26-36(45)37-27-25-34(31-46(37)54)50-39-17-6-8-19-41(39)52(42-20-9-7-18-40(42)50)56-47-22-12-10-21-44(47)51-48(56)29-28-43-38-16-11-13-23-49(38)58(57,53(43)51)35-14-4-3-5-15-35/h3-31H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?
9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile has a molecular weight of 758.86 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-[10-(12-oxo-12-phenylphosphindolo[3,2-c]carbazol-5-yl)anthracen-9-yl]fluorene-2-carbonitrile is sourced from PubChem (CID 121310650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).