(Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine

C52H30F6N6O2 — CID 139341177

IUPAC(Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
SMILESFC(F)(F)c1cnc(/N=C2\Nc3cccc4cc(-c5ccc(-c6cc7c8c(cccc8c6)N/C7=N\c6ncc(C(F)(F)F)cc6Oc6ccccc6)cc5)cc2c34)c(Oc2ccccc2)c1
InChIInChI=1S/C52H30F6N6O2/c53-51(54,55)35-25-43(65-37-11-3-1-4-12-37)49(59-27-35)63-47-39-23-33(21-31-9-7-15-41(61-47)45(31)39)29-17-19-30(20-18-29)34-22-32-10-8-16-42-46(32)40(24-34)48(62-42)64-50-44(66-38-13-5-2-6-14-38)26-36(28-60-50)52(56,57)58/h1-28H,(H,59,61,63)(H,60,62,64)
InChIKeyIQXMQUSYYGGQGJ-UHFFFAOYSA-N
MW884.84 g/mol
LogP14.75
Rot. Bonds8

About (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine

(Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine (PubChem CID 139341177) has the molecular formula C52H30F6N6O2 and a molecular weight of 884.84 g/mol. Its IUPAC name is (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine.

Molecular Properties

Compound Name(Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
PubChem CID139341177
Molecular FormulaC52H30F6N6O2
Molecular Weight884.84 g/mol
Exact Mass884.23
IUPAC Name(Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
SMILESFC(F)(F)c1cnc(/N=C2\Nc3cccc4cc(-c5ccc(-c6cc7c8c(cccc8c6)N/C7=N\c6ncc(C(F)(F)F)cc6Oc6ccccc6)cc5)cc2c34)c(Oc2ccccc2)c1
InChIInChI=1S/C52H30F6N6O2/c53-51(54,55)35-25-43(65-37-11-3-1-4-12-37)49(59-27-35)63-47-39-23-33(21-31-9-7-15-41(61-47)45(31)39)29-17-19-30(20-18-29)34-22-32-10-8-16-42-46(32)40(24-34)48(62-42)64-50-44(66-38-13-5-2-6-14-38)26-36(28-60-50)52(56,57)58/h1-28H,(H,59,61,63)(H,60,62,64)
InChIKeyIQXMQUSYYGGQGJ-UHFFFAOYSA-N
XLogP14.75
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.84
LogP ≤ 514.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine with MolForge

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Related Compounds

5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 54399540
N-[3-(trifluoromethyl)phenyl]-5-[3-[7-[7-(trifluoromethyl)-4-[3-[5-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazol-3-yl]phenoxy]quinolin-3-yl]isoquinolin-4-yl]oxyphenyl]-4H-1,2,4-triazol-3-amine
CID 144256659
N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
CID 147968672
3-Fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene
CID 155607639
(E)-2,3-bis[4-[N-[4-(diethylamino)phenyl]-4-[6-[[6-(2-fluorophenyl)-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl]anilino]-3-methoxyphenyl]but-2-enedinitrile
CID 156260731
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 161508638
2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile
CID 163604557
1-N-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-6-methylisoquinoline-1,5-diamine
CID 167052658
(E)-2,3-bis[4-[N-[4-[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-5-(9,9-diphenylfluoren-4-yl)-3-pyridinyl]phenyl]-4-(9,9-dimethylfluoren-2-yl)anilino]-3-methoxyphenyl]but-2-enedinitrile
CID 173934977
[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate
CID 146888373
4-bromo-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-1H-benzo[cd]indol-2-imine
CID 147295541
N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1,2-dihydrobenzo[cd]indol-2-amine
CID 152817573

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
The IUPAC name of (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine (CID 139341177) is (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine.
What is the SMILES notation for (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
The canonical SMILES for (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine is FC(F)(F)c1cnc(/N=C2\Nc3cccc4cc(-c5ccc(-c6cc7c8c(cccc8c6)N/C7=N\c6ncc(C(F)(F)F)cc6Oc6ccccc6)cc5)cc2c34)c(Oc2ccccc2)c1.
What is the InChIKey of (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
The InChIKey is IQXMQUSYYGGQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30F6N6O2/c53-51(54,55)35-25-43(65-37-11-3-1-4-12-37)49(59-27-35)63-47-39-23-33(21-31-9-7-15-41(61-47)45(31)39)29-17-19-30(20-18-29)34-22-32-10-8-16-42-46(32)40(24-34)48(62-42)64-50-44(66-38-13-5-2-6-14-38)26-36(28-60-50)52(56,57)58/h1-28H,(H,59,61,63)(H,60,62,64).
What are the key properties of (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
(Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine has a molecular weight of 884.84 g/mol, XLogP of 14.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[(2Z)-2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine is sourced from PubChem (CID 139341177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).