[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine

C51H39N3 — CID 142481612

IUPAC[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine
SMILES[H]/N=C\c1cccc2c1-c1cc(C3=Cc4c(c5ccccc5n4-c4ccccc4)CC3)ccc1C21C/C=C\C=C/C(=C)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C51H39N3/c1-35-16-5-4-14-31-51(45-23-11-13-26-48(45)53(35)39-18-6-2-7-19-39)44-30-28-36(32-43(44)50-38(34-52)17-15-24-46(50)51)37-27-29-42-41-22-10-12-25-47(41)54(49(42)33-37)40-20-8-3-9-21-40/h2-26,28,30,32-34,52H,1,27,29,31H2/b14-4-,16-5-,52-34-
InChIKeyYIFCIXLTLJORTI-VGJRUAGYSA-N
MW693.89 g/mol
LogP12.60
Rot. Bonds4

About [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine

[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine (PubChem CID 142481612) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine.

Molecular Properties

Compound Name[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine
PubChem CID142481612
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine
SMILES[H]/N=C\c1cccc2c1-c1cc(C3=Cc4c(c5ccccc5n4-c4ccccc4)CC3)ccc1C21C/C=C\C=C/C(=C)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C51H39N3/c1-35-16-5-4-14-31-51(45-23-11-13-26-48(45)53(35)39-18-6-2-7-19-39)44-30-28-36(32-43(44)50-38(34-52)17-15-24-46(50)51)37-27-29-42-41-22-10-12-25-47(41)54(49(42)33-37)40-20-8-3-9-21-40/h2-26,28,30,32-34,52H,1,27,29,31H2/b14-4-,16-5-,52-34-
InChIKeyYIFCIXLTLJORTI-VGJRUAGYSA-N
XLogP12.60
TPSA32.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-1-yl-N-[4-(9-phenyl-3,4-dihydrocarbazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 145067612
(6Z,8Z)-3'-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-12'-(2,6-diphenyl-4-pyridinyl)-5-methylidenespiro[10H-benzo[9]annulene-11,7'-indeno[1,2-a]carbazole]
CID 118613564
3-(9-phenyl-5,6-dihydrocarbazol-3-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
CID 146334259
3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118198571
(Z)-3-imino-1-phenyl-3-[10'-phenyl-6-(9-phenylcarbazol-4-yl)spiro[7,8-dihydrofluorene-9,9'-acridine]-4-yl]prop-1-en-1-amine;toluene
CID 142481793
9-[3-[3-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166865007
N-[(9'Z,11'Z)-8'-methylidenespiro[fluorene-9,14'-tricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,9,11,15,17-octaene]-3-yl]-14-phenyl-N-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130271801
(16Z,18Z)-14,14-dimethyl-20-methylidene-10-phenyl-10-azatetracyclo[11.7.0.03,11.04,9]icosa-1(13),2,4,6,8,11,16,18-octaene
CID 122491668
10-phenyl-3'-[9-(4-phenylphenyl)carbazol-3-yl]spiro[acridine-9,9'-fluorene]
CID 163947918
[3-(10H-cyclohepta[b]indol-5-yl)phenyl]-[4-[(3Z,5Z)-7-methyl-2-methylidene-7H-1-benzazonin-1-yl]phenyl]methanone;ethane;methylsulfanylmethane
CID 145444878
2-[(7Z,9Z)-3'-dibenzofuran-3-yl-5'-methanimidoyl-6-methylidenespiro[benzo[8]annulene-5,9'-fluorene]-1-yl]aniline
CID 142481787
[9,9-dimethyl-6'-[4-(3-phenylcyclohexa-1,3-dien-1-yl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
CID 142480301

Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine?
The IUPAC name of [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine (CID 142481612) is [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine.
What is the SMILES notation for [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine?
The canonical SMILES for [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine is [H]/N=C\c1cccc2c1-c1cc(C3=Cc4c(c5ccccc5n4-c4ccccc4)CC3)ccc1C21C/C=C\C=C/C(=C)N(c2ccccc2)c2ccccc21.
What is the InChIKey of [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine?
The InChIKey is YIFCIXLTLJORTI-VGJRUAGYSA-N. The full InChI is InChI=1S/C51H39N3/c1-35-16-5-4-14-31-51(45-23-11-13-26-48(45)53(35)39-18-6-2-7-19-39)44-30-28-36(32-43(44)50-38(34-52)17-15-24-46(50)51)37-27-29-42-41-22-10-12-25-47(41)54(49(42)33-37)40-20-8-3-9-21-40/h2-26,28,30,32-34,52H,1,27,29,31H2/b14-4-,16-5-,52-34-.
What are the key properties of [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine?
[(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine has a molecular weight of 693.89 g/mol, XLogP of 12.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-2-methylidene-1-phenyl-6'-(9-phenyl-3,4-dihydrocarbazol-2-yl)spiro[7H-1-benzazecine-8,9'-fluorene]-4'-yl]methanimine is sourced from PubChem (CID 142481612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).