N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine

C42H27NS — CID 164721626

IUPACN-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5c4c4ccccc4c4sc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C42H27NS/c1-3-11-28(12-4-1)29-19-22-32(23-20-29)43(31-13-5-2-6-14-31)33-24-26-34-30(27-33)21-25-38-40(34)35-15-7-8-16-36(35)42-41(38)37-17-9-10-18-39(37)44-42/h1-27H
InChIKeyTVBGDWLYEXCJJW-UHFFFAOYSA-N
MW577.75 g/mol
LogP12.65
Rot. Bonds4

About N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine

N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine (PubChem CID 164721626) has the molecular formula C42H27NS and a molecular weight of 577.75 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine
PubChem CID164721626
Molecular FormulaC42H27NS
Molecular Weight577.75 g/mol
Exact Mass577.19
IUPAC NameN-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5c4c4ccccc4c4sc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C42H27NS/c1-3-11-28(12-4-1)29-19-22-32(23-20-29)43(31-13-5-2-6-14-31)33-24-26-34-30(27-33)21-25-38-40(34)35-15-7-8-16-36(35)42-41(38)37-17-9-10-18-39(37)44-42/h1-27H
InChIKeyTVBGDWLYEXCJJW-UHFFFAOYSA-N
XLogP12.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 512.65
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-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
4-N-naphthalen-2-yl-1-N,1-N-diphenyl-4-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,4-diamine
CID 163681743
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-phenyl-N-(4-phenylphenyl)-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721887
8-N,23-N-diphenyl-8-N,23-N-bis(4-phenylphenyl)-3,28-dithiaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155361978
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]aniline
CID 121260223
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine (CID 164721626) is N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(ccc5c4c4ccccc4c4sc6ccccc6c54)c3)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine?
The InChIKey is TVBGDWLYEXCJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS/c1-3-11-28(12-4-1)29-19-22-32(23-20-29)43(31-13-5-2-6-14-31)33-24-26-34-30(27-33)21-25-38-40(34)35-15-7-8-16-36(35)42-41(38)37-17-9-10-18-39(37)44-42/h1-27H.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine?
N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine has a molecular weight of 577.75 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine is sourced from PubChem (CID 164721626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).