CID 160713603

C60H66N2 — CID 160713603

IUPAC—
SMILESCC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc(C5CCCCC5)cc4)cc3c3ccccc23)cc1.[2H][2H].[H][2H]
InChIInChI=1S/C60H62N2.2H2/c1-41(2)43-23-31-49(32-24-43)61(51-35-27-47(28-36-51)45-15-7-5-8-16-45)59-39-57-54-20-12-14-22-56(54)60(40-58(57)53-19-11-13-21-55(53)59)62(50-33-25-44(26-34-50)42(3)4)52-37-29-48(30-38-52)46-17-9-6-10-18-46;;/h11-14,19-42,45-46H,5-10,15-18H2,1-4H3;2*1H/i;1+1D;1+1
InChIKeyRSEHVQRWVGVJJS-AJNBRFAESA-N
MW818.22 g/mol
LogP18.92
Rot. Bonds10

About CID 160713603

CID 160713603 (PubChem CID 160713603) has the molecular formula C60H66N2 and a molecular weight of 818.22 g/mol.

Molecular Properties

Compound NameCID 160713603
PubChem CID160713603
Molecular FormulaC60H66N2
Molecular Weight818.22 g/mol
Exact Mass817.54
IUPAC Name—
SMILESCC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc(C5CCCCC5)cc4)cc3c3ccccc23)cc1.[2H][2H].[H][2H]
InChIInChI=1S/C60H62N2.2H2/c1-41(2)43-23-31-49(32-24-43)61(51-35-27-47(28-36-51)45-15-7-5-8-16-45)59-39-57-54-20-12-14-22-56(54)60(40-58(57)53-19-11-13-21-55(53)59)62(50-33-25-44(26-34-50)42(3)4)52-37-29-48(30-38-52)46-17-9-6-10-18-46;;/h11-14,19-42,45-46H,5-10,15-18H2,1-4H3;2*1H/i;1+1D;1+1
InChIKeyRSEHVQRWVGVJJS-AJNBRFAESA-N
XLogP18.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.22
LogP ≤ 518.92
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

N-(4-cyclohexylphenyl)-N-(4-propan-2-ylphenyl)benzo[c]phenanthren-5-amine
CID 167182127
6-N,12-N-bis(4-cyclohexylphenyl)-2,8-dimethyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(4-cyclohexylphenyl)-2,8-di(propan-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(4-cyclohexylphenyl)-2-propan-2-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-tert-butyl-6-N,12-N-bis(4-cyclohexylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 159540355
6-N,12-N-bis(4-cyclohexylphenyl)-6-N,12-N-bis(4-hexylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(4-hexylphenyl)-6-N,12-N-bis[4-(2-phenylpropan-2-yl)phenyl]chrysene-6,12-diamine;6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis[4-(2-phenylpropan-2-yl)phenyl]chrysene-6,12-diamine;6-N,12-N-bis[4-(2-phenylpropan-2-yl)phenyl]-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 159967041
N-(4-cyclohexylphenyl)-4-methyl-N-(4-propan-2-ylphenyl)aniline
CID 58383017
2-N,6-N-bis(4-cyclohexylphenyl)-4,8-dimethyl-2-N,6-N-bis(4-propan-2-ylphenyl)naphthalene-2,6-diamine
CID 59856409
2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
CID 59793136
6-N,12-N-bis(4-cyclohexylphenyl)-2-propan-2-yl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-cyclohexyl-6-N,12-N-bis(4-cyclohexylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-cyclohexyl-6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,5-dimethylphenyl)chrysene-6,12-diamine;2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(4-methylphenyl)-2-(4-propylcyclohexyl)chrysene-6,12-diamine
CID 158210777
9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263014
N,N-bis(4-cyclohexylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-22-amine
CID 121431489
6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine
CID 59793145
9-N,9-N,15-N,15-N-tetrakis(4-cyclohexylphenyl)-12,12-bis(trimethylsilyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 140738174
5-N,10-N-bis(4-cyclohexylphenyl)-5-N,10-N-diphenylnaphtho[2,1-b][1]benzothiole-5,10-diamine;5-N,10-N-diphenyl-5-N,10-N-bis(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine;5-N,10-N-diphenyl-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine;5-N,10-N-diphenyl-5-N,10-N-bis(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
CID 159694922

Frequently Asked Questions

What is the IUPAC name of CID 160713603?
The IUPAC name of CID 160713603 (CID 160713603) is not available.
What is the SMILES notation for CID 160713603?
The canonical SMILES for CID 160713603 is CC(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc(C5CCCCC5)cc4)cc3c3ccccc23)cc1.[2H][2H].[H][2H].
What is the InChIKey of CID 160713603?
The InChIKey is RSEHVQRWVGVJJS-AJNBRFAESA-N. The full InChI is InChI=1S/C60H62N2.2H2/c1-41(2)43-23-31-49(32-24-43)61(51-35-27-47(28-36-51)45-15-7-5-8-16-45)59-39-57-54-20-12-14-22-56(54)60(40-58(57)53-19-11-13-21-55(53)59)62(50-33-25-44(26-34-50)42(3)4)52-37-29-48(30-38-52)46-17-9-6-10-18-46;;/h11-14,19-42,45-46H,5-10,15-18H2,1-4H3;2*1H/i;1+1D;1+1.
What are the key properties of CID 160713603?
CID 160713603 has a molecular weight of 818.22 g/mol, XLogP of 18.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160713603 is sourced from PubChem (CID 160713603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).