CID 145141180

C60H52N2 — CID 145141180

IUPAC—
SMILESC1=CCCC(C2=CCC(C3=NC(c4ccccc4)C=C(C4=CC5C(C=C4)c4ccccc4C54C5=C(CCC=C5)C5(C6=C4CCC=C6)c4ccccc4C4C=CC=CC45)N3)C=C2)=C1
InChIInChI=1S/C60H52N2/c1-3-17-39(18-4-1)40-31-33-42(34-32-40)58-61-56(41-19-5-2-6-20-41)38-57(62-58)43-35-36-47-46-23-9-12-26-50(46)60(55(47)37-43)53-29-15-13-27-51(53)59(52-28-14-16-30-54(52)60)48-24-10-7-21-44(48)45-22-8-11-25-49(45)59/h1-3,5-13,16-17,19-27,30-33,35-38,42,44,47-48,55-56H,4,14-15,18,28-29,34H2,(H,61,62)
InChIKeyICFIEGVBDPNHLI-UHFFFAOYSA-N
MW801.09 g/mol
LogP13.62
Rot. Bonds4

About CID 145141180

CID 145141180 (PubChem CID 145141180) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol.

Molecular Properties

Compound NameCID 145141180
PubChem CID145141180
Molecular FormulaC60H52N2
Molecular Weight801.09 g/mol
Exact Mass800.41
IUPAC Name—
SMILESC1=CCCC(C2=CCC(C3=NC(c4ccccc4)C=C(C4=CC5C(C=C4)c4ccccc4C54C5=C(CCC=C5)C5(C6=C4CCC=C6)c4ccccc4C4C=CC=CC45)N3)C=C2)=C1
InChIInChI=1S/C60H52N2/c1-3-17-39(18-4-1)40-31-33-42(34-32-40)58-61-56(41-19-5-2-6-20-41)38-57(62-58)43-35-36-47-46-23-9-12-26-50(46)60(55(47)37-43)53-29-15-13-27-51(53)59(52-28-14-16-30-54(52)60)48-24-10-7-21-44(48)45-22-8-11-25-49(45)59/h1-3,5-13,16-17,19-27,30-33,35-38,42,44,47-48,55-56H,4,14-15,18,28-29,34H2,(H,61,62)
InChIKeyICFIEGVBDPNHLI-UHFFFAOYSA-N
XLogP13.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[4-(3,6-diphenyl-9H-fluoren-9-yl)phenyl]phenyl]-4-phenylaniline
CID 167135724
2-(2-phenyl-2H-pyrrol-5-yl)-6-spiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-yl-1,2-dihydropyridine
CID 163825940
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
CID 145141140
CID 145141140
2-[4-(3,4,5,6,8b,12a-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-4-[4-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]phenyl]-6-(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
CID 155298718
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 146547871
2-cyclohexa-1,3-dien-1-yl-4-[3-[10-(9,9-diphenyl-1,4b,8a,9a-tetrahydrofluoren-3-yl)-5,6-dihydrotriphenylen-1-yl]phenyl]-6-phenylpyrimidine
CID 138599933
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-3-phenylcyclohexa-1,5-dien-1-yl]-3,4-diphenylaniline
CID 134194296
2-N-cyclohexa-1,3-dien-1-yl-4-N'-(2-cyclohexa-1,3-dien-1-ylphenyl)-2-N-(5,6-dihydronaphthalen-1-yl)-4-N'-phenylspiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2,4'-diamine
CID 139470459
2-[3-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-cyclohexa-1,3-dien-1-yl-5,6-di(cyclohexa-1,5-dien-1-yl)-1,2-dihydropyrimidine
CID 139525846

Frequently Asked Questions

What is the IUPAC name of CID 145141180?
The IUPAC name of CID 145141180 (CID 145141180) is not available.
What is the SMILES notation for CID 145141180?
The canonical SMILES for CID 145141180 is C1=CCCC(C2=CCC(C3=NC(c4ccccc4)C=C(C4=CC5C(C=C4)c4ccccc4C54C5=C(CCC=C5)C5(C6=C4CCC=C6)c4ccccc4C4C=CC=CC45)N3)C=C2)=C1.
What is the InChIKey of CID 145141180?
The InChIKey is ICFIEGVBDPNHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-3-17-39(18-4-1)40-31-33-42(34-32-40)58-61-56(41-19-5-2-6-20-41)38-57(62-58)43-35-36-47-46-23-9-12-26-50(46)60(55(47)37-43)53-29-15-13-27-51(53)59(52-28-14-16-30-54(52)60)48-24-10-7-21-44(48)45-22-8-11-25-49(45)59/h1-3,5-13,16-17,19-27,30-33,35-38,42,44,47-48,55-56H,4,14-15,18,28-29,34H2,(H,61,62).
What are the key properties of CID 145141180?
CID 145141180 has a molecular weight of 801.09 g/mol, XLogP of 13.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145141180 is sourced from PubChem (CID 145141180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).