CID 159042007

C50H38N2 — CID 159042007

IUPAC—
SMILESCc1cnccc1-c1cc2c3cc4c(cc3c(-c3ccncc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C50H30N2.4H2/c1-27-25-51-17-15-31(27)37-19-45-46(47-23-41-35-13-5-9-29-7-3-11-33(49(29)35)39(41)21-43(37)47)20-38(32-16-18-52-26-28(32)2)44-22-40-34-12-4-8-30-10-6-14-36(50(30)34)42(40)24-48(44)45;;;;/h3-26H,1-2H3;4*1H/i;3*1+1D;1+1
InChIKeyJWEHZGWLJUXHOC-LZYMUNFOSA-N
MW673.91 g/mol
LogP14.47
Rot. Bonds2

About CID 159042007

CID 159042007 (PubChem CID 159042007) has the molecular formula C50H38N2 and a molecular weight of 673.91 g/mol.

Molecular Properties

Compound NameCID 159042007
PubChem CID159042007
Molecular FormulaC50H38N2
Molecular Weight673.91 g/mol
Exact Mass673.35
IUPAC Name—
SMILESCc1cnccc1-c1cc2c3cc4c(cc3c(-c3ccncc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C50H30N2.4H2/c1-27-25-51-17-15-31(27)37-19-45-46(47-23-41-35-13-5-9-29-7-3-11-33(49(29)35)39(41)21-43(37)47)20-38(32-16-18-52-26-28(32)2)44-22-40-34-12-4-8-30-10-6-14-36(50(30)34)42(40)24-48(44)45;;;;/h3-26H,1-2H3;4*1H/i;3*1+1D;1+1
InChIKeyJWEHZGWLJUXHOC-LZYMUNFOSA-N
XLogP14.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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3-methyl-4-(2-methylphenyl)pyridine
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8-methylbenzo[k]fluoranthene
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7,25-bis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
CID 58471068
7,25-bis(2-fluorophenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaene
CID 58471039
2-(25-pyridin-2-yl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl)pyridine
CID 58471026
13-methyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 155378227
3-(8-fluoronaphthalen-1-yl)-4-[3-(8-fluoronaphthalen-1-yl)-4-pyridinyl]pyridine
CID 145125750
benzo[k]fluoranthene;ethane
CID 142369852
7,16-bis(4-cyano-2,6-dimethylphenyl)heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaene-10-carbonitrile
CID 118267415
11-(3-phenylquinoxalin-2-yl)-11,17-diazaheptacyclo[19.7.1.02,14.04,12.05,10.015,20.025,29]nonacosa-1(28),2(14),3,5,7,9,12,15(20),16,18,21,23,25(29),26-tetradecaene
CID 155771561
4-[8-(3,5-dimethyl-4-pyridinyl)anthracen-1-yl]-3,5-dimethylpyridine
CID 139189777

Frequently Asked Questions

What is the IUPAC name of CID 159042007?
The IUPAC name of CID 159042007 (CID 159042007) is not available.
What is the SMILES notation for CID 159042007?
The canonical SMILES for CID 159042007 is Cc1cnccc1-c1cc2c3cc4c(cc3c(-c3ccncc3C)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 159042007?
The InChIKey is JWEHZGWLJUXHOC-LZYMUNFOSA-N. The full InChI is InChI=1S/C50H30N2.4H2/c1-27-25-51-17-15-31(27)37-19-45-46(47-23-41-35-13-5-9-29-7-3-11-33(49(29)35)39(41)21-43(37)47)20-38(32-16-18-52-26-28(32)2)44-22-40-34-12-4-8-30-10-6-14-36(50(30)34)42(40)24-48(44)45;;;;/h3-26H,1-2H3;4*1H/i;3*1+1D;1+1.
What are the key properties of CID 159042007?
CID 159042007 has a molecular weight of 673.91 g/mol, XLogP of 14.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159042007 is sourced from PubChem (CID 159042007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).