2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine

C85H59N5 — CID 144919624

IUPAC2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine
SMILES[H]/N=C(/C1=C(N)c2cccc3c(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc54)ccc1c23)c1ccccc1
InChIInChI=1S/C85H59N5/c1-84(2)69-25-12-8-19-56(69)58-35-33-54(47-71(58)84)88-73-27-14-10-21-60(73)65-43-50(29-38-76(65)88)52-31-40-78-67(45-52)68-46-53(32-41-79(68)90(78)75-42-37-63-80-62(75)23-16-24-64(80)83(87)81(63)82(86)49-17-6-5-7-18-49)51-30-39-77-66(44-51)61-22-11-15-28-74(61)89(77)55-34-36-59-57-20-9-13-26-70(57)85(3,4)72(59)48-55/h5-48,86H,87H2,1-4H3/b86-82+
InChIKeyOEXCBKFTGSEATJ-RVVABMTFSA-N
MW1150.44 g/mol
LogP21.29
Rot. Bonds7

About 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine

2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine (PubChem CID 144919624) has the molecular formula C85H59N5 and a molecular weight of 1150.44 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine
PubChem CID144919624
Molecular FormulaC85H59N5
Molecular Weight1150.44 g/mol
Exact Mass1149.48
IUPAC Name2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine
SMILES[H]/N=C(/C1=C(N)c2cccc3c(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc54)ccc1c23)c1ccccc1
InChIInChI=1S/C85H59N5/c1-84(2)69-25-12-8-19-56(69)58-35-33-54(47-71(58)84)88-73-27-14-10-21-60(73)65-43-50(29-38-76(65)88)52-31-40-78-67(45-52)68-46-53(32-41-79(68)90(78)75-42-37-63-80-62(75)23-16-24-64(80)83(87)81(63)82(86)49-17-6-5-7-18-49)51-30-39-77-66(44-51)61-22-11-15-28-74(61)89(77)55-34-36-59-57-20-9-13-26-70(57)85(3,4)72(59)48-55/h5-48,86H,87H2,1-4H3/b86-82+
InChIKeyOEXCBKFTGSEATJ-RVVABMTFSA-N
XLogP21.29
TPSA64.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.44
LogP ≤ 521.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163801693
3-(9,9-dimethylfluoren-3-yl)-9-[8-(9,9-dimethylfluoren-2-yl)fluoranthen-3-yl]carbazole
CID 71291314
[4-[2-[3-(9,9-dimethylfluoren-2-yl)phenyl]carbazol-9-yl]phenyl]-phenylmethanimine;(methylideneamino)methanamine;toluene
CID 145340789
3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306698
9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazole;9-(9,9-dimethylfluoren-2-yl)-3-[9-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylcarbazol-3-yl]-6-naphthalen-2-ylcarbazole
CID 162081661
3-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-9-(6-phenylnaphthalen-2-yl)carbazole;3-[4-[9-(6-phenylnaphthalen-2-yl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 160879378
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenanthren-9-ylcarbazol-3-yl)-9-phenylcarbazole
CID 158224432
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole;3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole;3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole;3-(9-naphthalen-2-ylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 160645669
5-dibenzofuran-4-yl-2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-c]carbazole
CID 90191437
9-(9,9-dimethylfluoren-2-yl)-2-triphenylen-2-ylcarbazole
CID 118919712
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(1-phenyldibenzofuran-4-yl)carbazole
CID 146490425
9-[7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]carbazole
CID 58676147

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine?
The IUPAC name of 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine (CID 144919624) is 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine.
What is the SMILES notation for 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine?
The canonical SMILES for 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine is [H]/N=C(/C1=C(N)c2cccc3c(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc54)ccc1c23)c1ccccc1.
What is the InChIKey of 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine?
The InChIKey is OEXCBKFTGSEATJ-RVVABMTFSA-N. The full InChI is InChI=1S/C85H59N5/c1-84(2)69-25-12-8-19-56(69)58-35-33-54(47-71(58)84)88-73-27-14-10-21-60(73)65-43-50(29-38-76(65)88)52-31-40-78-67(45-52)68-46-53(32-41-79(68)90(78)75-42-37-63-80-62(75)23-16-24-64(80)83(87)81(63)82(86)49-17-6-5-7-18-49)51-30-39-77-66(44-51)61-22-11-15-28-74(61)89(77)55-34-36-59-57-20-9-13-26-70(57)85(3,4)72(59)48-55/h5-48,86H,87H2,1-4H3/b86-82+.
What are the key properties of 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine?
2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine has a molecular weight of 1150.44 g/mol, XLogP of 21.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-5-[3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]acenaphthylen-1-amine is sourced from PubChem (CID 144919624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).