N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine

C50H31N3S2 — CID 170183478

IUPACN,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7ccccc7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C50H31N3S2/c1-4-14-32(15-5-1)33-16-12-17-34(30-33)47-49-48(40-22-10-11-25-43(40)55-49)52-50(51-47)35-26-28-44-41(31-35)38-23-13-24-39-42(27-29-45(54-44)46(38)39)53(36-18-6-2-7-19-36)37-20-8-3-9-21-37/h1-31H
InChIKeyIGXNBEGVSIJTPI-UHFFFAOYSA-N
MW737.95 g/mol
LogP14.60
Rot. Bonds6

About N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine

N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine (PubChem CID 170183478) has the molecular formula C50H31N3S2 and a molecular weight of 737.95 g/mol. Its IUPAC name is N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine.

Molecular Properties

Compound NameN,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
PubChem CID170183478
Molecular FormulaC50H31N3S2
Molecular Weight737.95 g/mol
Exact Mass737.20
IUPAC NameN,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7ccccc7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C50H31N3S2/c1-4-14-32(15-5-1)33-16-12-17-34(30-33)47-49-48(40-22-10-11-25-43(40)55-49)52-50(51-47)35-26-28-44-41(31-35)38-23-13-24-39-42(27-29-45(54-44)46(38)39)53(36-18-6-2-7-19-36)37-20-8-3-9-21-37/h1-31H
InChIKeyIGXNBEGVSIJTPI-UHFFFAOYSA-N
XLogP14.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine with MolForge

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Related Compounds

N-phenyl-N-(3-phenylphenyl)-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 170183479
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
N,N-diphenyl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-4-amine
CID 176818719
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158703987
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The IUPAC name of N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine (CID 170183478) is N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine.
What is the SMILES notation for N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The canonical SMILES for N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)-c4cccc6c(N(c7ccccc7)c7ccccc7)ccc(c46)S5)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
The InChIKey is IGXNBEGVSIJTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S2/c1-4-14-32(15-5-1)33-16-12-17-34(30-33)47-49-48(40-22-10-11-25-43(40)55-49)52-50(51-47)35-26-28-44-41(31-35)38-23-13-24-39-42(27-29-45(54-44)46(38)39)53(36-18-6-2-7-19-36)37-20-8-3-9-21-37/h1-31H.
What are the key properties of N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine?
N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine has a molecular weight of 737.95 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine is sourced from PubChem (CID 170183478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).