ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine

C67H67NO — CID 142293336

IUPACethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine
SMILESC=C/C=C(\C=C/C=C/C)c1cccc(-c2ccc(-c3cc4ccccc4cc3C)cc2)c1.CC.Cc1ccccc1Oc1ccccc1C.NC(C1=CC=C(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C32H28.C19H19N.C14H14O.C2H6/c1-4-6-7-12-25(11-5-2)29-15-10-16-30(22-29)26-17-19-27(20-18-26)32-23-31-14-9-8-13-28(31)21-24(32)3;20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2;1-2/h4-23H,2H2,1,3H3;1-11,13,19H,12,14,20H2;3-10H,1-2H3;1-2H3/b6-4+,12-7-,25-11+;;;
InChIKeyNJFKNSFTTGINKB-NVLWRQRDSA-N
MW902.28 g/mol
LogP18.80
Rot. Bonds11

About ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine

ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 142293336) has the molecular formula C67H67NO and a molecular weight of 902.28 g/mol. Its IUPAC name is ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Nameethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine
PubChem CID142293336
Molecular FormulaC67H67NO
Molecular Weight902.28 g/mol
Exact Mass901.52
IUPAC Nameethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine
SMILESC=C/C=C(\C=C/C=C/C)c1cccc(-c2ccc(-c3cc4ccccc4cc3C)cc2)c1.CC.Cc1ccccc1Oc1ccccc1C.NC(C1=CC=C(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C32H28.C19H19N.C14H14O.C2H6/c1-4-6-7-12-25(11-5-2)29-15-10-16-30(22-29)26-17-19-27(20-18-26)32-23-31-14-9-8-13-28(31)21-24(32)3;20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2;1-2/h4-23H,2H2,1,3H3;1-11,13,19H,12,14,20H2;3-10H,1-2H3;1-2H3/b6-4+,12-7-,25-11+;;;
InChIKeyNJFKNSFTTGINKB-NVLWRQRDSA-N
XLogP18.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.28
LogP ≤ 518.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine (CID 142293336) is ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine is C=C/C=C(\C=C/C=C/C)c1cccc(-c2ccc(-c3cc4ccccc4cc3C)cc2)c1.CC.Cc1ccccc1Oc1ccccc1C.NC(C1=CC=C(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is NJFKNSFTTGINKB-NVLWRQRDSA-N. The full InChI is InChI=1S/C32H28.C19H19N.C14H14O.C2H6/c1-4-6-7-12-25(11-5-2)29-15-10-16-30(22-29)26-17-19-27(20-18-26)32-23-31-14-9-8-13-28(31)21-24(32)3;20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-11-7-3-5-9-13(11)15-14-10-6-4-8-12(14)2;1-2/h4-23H,2H2,1,3H3;1-11,13,19H,12,14,20H2;3-10H,1-2H3;1-2H3/b6-4+,12-7-,25-11+;;;.
What are the key properties of ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine?
ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 902.28 g/mol, XLogP of 18.80, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(2-methylphenoxy)benzene;2-methyl-3-[4-[3-[(3E,5Z,7E)-nona-1,3,5,7-tetraen-4-yl]phenyl]phenyl]naphthalene;phenyl-(4-phenylcyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 142293336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).