N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine

C53H35NS — CID 154600293

IUPACN-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)c1ccccc1c1cc3sc4ccc5ccccc5c4c3cc21
InChIInChI=1S/C53H35NS/c1-34-30-39(36-14-6-3-7-15-36)22-28-50(34)54(40-24-20-37(21-25-40)35-12-4-2-5-13-35)41-26-27-45-46(31-41)43-18-10-11-19-44(43)48-33-52-49(32-47(45)48)53-42-17-9-8-16-38(42)23-29-51(53)55-52/h2-33H,1H3
InChIKeyGQRMMELIKGPEFJ-UHFFFAOYSA-N
MW717.94 g/mol
LogP15.78
Rot. Bonds5

About N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine

N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine (PubChem CID 154600293) has the molecular formula C53H35NS and a molecular weight of 717.94 g/mol. Its IUPAC name is N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine.

Molecular Properties

Compound NameN-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine
PubChem CID154600293
Molecular FormulaC53H35NS
Molecular Weight717.94 g/mol
Exact Mass717.25
IUPAC NameN-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)c1ccccc1c1cc3sc4ccc5ccccc5c4c3cc21
InChIInChI=1S/C53H35NS/c1-34-30-39(36-14-6-3-7-15-36)22-28-50(34)54(40-24-20-37(21-25-40)35-12-4-2-5-13-35)41-26-27-45-46(31-41)43-18-10-11-19-44(43)48-33-52-49(32-47(45)48)53-42-17-9-8-16-38(42)23-29-51(53)55-52/h2-33H,1H3
InChIKeyGQRMMELIKGPEFJ-UHFFFAOYSA-N
XLogP15.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.94
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine with MolForge

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Related Compounds

N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-6-amine;N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine;N-(2-methylphenyl)-N-(4-propan-2-ylphenyl)-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-amine
CID 158534683
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
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N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
9-N,10-N-dinaphthalen-2-yl-9-N-phenyl-10-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiole-9,10-diamine
CID 166856065
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177098553

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine?
The IUPAC name of N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine (CID 154600293) is N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine.
What is the SMILES notation for N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine?
The canonical SMILES for N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine is Cc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)c1ccccc1c1cc3sc4ccc5ccccc5c4c3cc21.
What is the InChIKey of N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine?
The InChIKey is GQRMMELIKGPEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35NS/c1-34-30-39(36-14-6-3-7-15-36)22-28-50(34)54(40-24-20-37(21-25-40)35-12-4-2-5-13-35)41-26-27-45-46(31-41)43-18-10-11-19-44(43)48-33-52-49(32-47(45)48)53-42-17-9-8-16-38(42)23-29-51(53)55-52/h2-33H,1H3.
What are the key properties of N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine?
N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine has a molecular weight of 717.94 g/mol, XLogP of 15.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylphenyl)-N-(4-phenylphenyl)-14-thiaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-amine is sourced from PubChem (CID 154600293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).