CID 166902631

C51H47N3 — CID 166902631

IUPAC—
SMILESC1=C2C(=CC3c4ccccc4C4(CCCCC4)C13)C1(CCCCC1)c1ccc(-c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc3)cc12
InChIInChI=1S/C51H47N3/c1-5-15-35(16-6-1)47-52-48(36-17-7-2-8-18-36)54-49(53-47)37-23-21-34(22-24-37)38-25-26-44-40(31-38)42-33-45-41(32-46(42)51(44)29-13-4-14-30-51)39-19-9-10-20-43(39)50(45)27-11-3-12-28-50/h1-2,5-10,15-26,31-33,41,45,49H,3-4,11-14,27-30H2,(H,52,53,54)
InChIKeyDADTYCGCAGQLOI-UHFFFAOYSA-N
MW701.96 g/mol
LogP12.00
Rot. Bonds4

About CID 166902631

CID 166902631 (PubChem CID 166902631) has the molecular formula C51H47N3 and a molecular weight of 701.96 g/mol.

Molecular Properties

Compound NameCID 166902631
PubChem CID166902631
Molecular FormulaC51H47N3
Molecular Weight701.96 g/mol
Exact Mass701.38
IUPAC Name—
SMILESC1=C2C(=CC3c4ccccc4C4(CCCCC4)C13)C1(CCCCC1)c1ccc(-c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc3)cc12
InChIInChI=1S/C51H47N3/c1-5-15-35(16-6-1)47-52-48(36-17-7-2-8-18-36)54-49(53-47)37-23-21-34(22-24-37)38-25-26-44-40(31-38)42-33-45-41(32-46(42)51(44)29-13-4-14-30-51)39-19-9-10-20-43(39)50(45)27-11-3-12-28-50/h1-2,5-10,15-26,31-33,41,45,49H,3-4,11-14,27-30H2,(H,52,53,54)
InChIKeyDADTYCGCAGQLOI-UHFFFAOYSA-N
XLogP12.00
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166902331
CID 166902331
4-[3-[3-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166902701
2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 166902608
2-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)-3,5,6-triphenylpyrazine
CID 166901765
2-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-12,1'-cyclohexane]-3-yl)cyclohexa-1,3-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166902480
6-[4-[3-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]phenyl]-2,3,5-triphenyl-1,2-dihydropyrazine
CID 166902849
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
4-[8-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-3-yl)-4a,9b-dihydrodibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166902503
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
2-cyclohexa-1,5-dien-1-yl-4-[4-(12,12-dimethylspiro[5a,10b-dihydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166902952
6-cyclohexa-1,3-dien-1-yl-2-[4-(6,6-dimethylspiro[5a,10b-dihydroindeno[2,1-h]fluorene-12,1'-cyclohexane]-1-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 166902275
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159202142

Frequently Asked Questions

What is the IUPAC name of CID 166902631?
The IUPAC name of CID 166902631 (CID 166902631) is not available.
What is the SMILES notation for CID 166902631?
The canonical SMILES for CID 166902631 is C1=C2C(=CC3c4ccccc4C4(CCCCC4)C13)C1(CCCCC1)c1ccc(-c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc3)cc12.
What is the InChIKey of CID 166902631?
The InChIKey is DADTYCGCAGQLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N3/c1-5-15-35(16-6-1)47-52-48(36-17-7-2-8-18-36)54-49(53-47)37-23-21-34(22-24-37)38-25-26-44-40(31-38)42-33-45-41(32-46(42)51(44)29-13-4-14-30-51)39-19-9-10-20-43(39)50(45)27-11-3-12-28-50/h1-2,5-10,15-26,31-33,41,45,49H,3-4,11-14,27-30H2,(H,52,53,54).
What are the key properties of CID 166902631?
CID 166902631 has a molecular weight of 701.96 g/mol, XLogP of 12.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166902631 is sourced from PubChem (CID 166902631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).