CID 177466340

C54H40N4O4 — CID 177466340

IUPAC—
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)N=C(c3ccc4ccccc4c3-c3c(C4=NC(c5ccc(OC)cc5)=C(c5ccc(OC)cc5)[N]4)ccc4ccccc34)[N]2)cc1
InChIInChI=1S/C54H40N4O4/c1-59-39-23-13-35(14-24-39)49-50(36-15-25-40(60-2)26-16-36)56-53(55-49)45-31-21-33-9-5-7-11-43(33)47(45)48-44-12-8-6-10-34(44)22-32-46(48)54-57-51(37-17-27-41(61-3)28-18-37)52(58-54)38-19-29-42(62-4)30-20-38/h5-32H,1-4H3
InChIKeyRAYMVRQBIUAMCW-UHFFFAOYSA-N
MW808.94 g/mol
LogP11.48
Rot. Bonds11

About CID 177466340

CID 177466340 (PubChem CID 177466340) has the molecular formula C54H40N4O4 and a molecular weight of 808.94 g/mol.

Molecular Properties

Compound NameCID 177466340
PubChem CID177466340
Molecular FormulaC54H40N4O4
Molecular Weight808.94 g/mol
Exact Mass808.30
IUPAC Name—
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)N=C(c3ccc4ccccc4c3-c3c(C4=NC(c5ccc(OC)cc5)=C(c5ccc(OC)cc5)[N]4)ccc4ccccc34)[N]2)cc1
InChIInChI=1S/C54H40N4O4/c1-59-39-23-13-35(14-24-39)49-50(36-15-25-40(60-2)26-16-36)56-53(55-49)45-31-21-33-9-5-7-11-43(33)47(45)48-44-12-8-6-10-34(44)22-32-46(48)54-57-51(37-17-27-41(61-3)28-18-37)52(58-54)38-19-29-42(62-4)30-20-38/h5-32H,1-4H3
InChIKeyRAYMVRQBIUAMCW-UHFFFAOYSA-N
XLogP11.48
TPSA89.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-naphthalen-1-ylnaphthalene
CID 10737250
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083
2-naphthalen-2-yl-1-(2-naphthalen-2-ylnaphthalen-1-yl)naphthalene
CID 10744186
9,10-bis(4-methoxyphenyl)-2-naphthalen-1-yl-6-naphthalen-2-ylanthracene
CID 59002245
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 71105856
1-(2,4-dimethoxyphenyl)-2-fluoronaphthalene
CID 130198538
1,3-bis(4-methoxyphenyl)benzo[f]quinoline
CID 17201995
6-methoxy-2-naphthalen-1-ylquinoline
CID 164679227
17-methoxypentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-one
CID 11243834
3-[4-[7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthen-3-yl]naphthalen-1-yl]-7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthene
CID 163603931
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
CID 137225892

Frequently Asked Questions

What is the IUPAC name of CID 177466340?
The IUPAC name of CID 177466340 (CID 177466340) is not available.
What is the SMILES notation for CID 177466340?
The canonical SMILES for CID 177466340 is COc1ccc(C2=C(c3ccc(OC)cc3)N=C(c3ccc4ccccc4c3-c3c(C4=NC(c5ccc(OC)cc5)=C(c5ccc(OC)cc5)[N]4)ccc4ccccc34)[N]2)cc1.
What is the InChIKey of CID 177466340?
The InChIKey is RAYMVRQBIUAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4O4/c1-59-39-23-13-35(14-24-39)49-50(36-15-25-40(60-2)26-16-36)56-53(55-49)45-31-21-33-9-5-7-11-43(33)47(45)48-44-12-8-6-10-34(44)22-32-46(48)54-57-51(37-17-27-41(61-3)28-18-37)52(58-54)38-19-29-42(62-4)30-20-38/h5-32H,1-4H3.
What are the key properties of CID 177466340?
CID 177466340 has a molecular weight of 808.94 g/mol, XLogP of 11.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177466340 is sourced from PubChem (CID 177466340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).