4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine

C55H39N3S — CID 163594763

IUPAC4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine
SMILESCn1ccc(N(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)c1
InChIInChI=1S/C55H39N3S/c1-56-35-34-47(37-56)58(46-32-33-50-52(36-46)48-16-8-9-17-49(48)54-51-18-10-11-19-53(51)59-55(50)54)45-30-28-44(29-31-45)57(42-24-20-40(21-25-42)38-12-4-2-5-13-38)43-26-22-41(23-27-43)39-14-6-3-7-15-39/h2-37H,1H3
InChIKeyGSMJONTXKFHWKC-UHFFFAOYSA-N
MW774.01 g/mol
LogP15.97
Rot. Bonds8

About 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine

4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine (PubChem CID 163594763) has the molecular formula C55H39N3S and a molecular weight of 774.01 g/mol. Its IUPAC name is 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine
PubChem CID163594763
Molecular FormulaC55H39N3S
Molecular Weight774.01 g/mol
Exact Mass773.29
IUPAC Name4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine
SMILESCn1ccc(N(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)c1
InChIInChI=1S/C55H39N3S/c1-56-35-34-47(37-56)58(46-32-33-50-52(36-46)48-16-8-9-17-49(48)54-51-18-10-11-19-53(51)59-55(50)54)45-30-28-44(29-31-45)57(42-24-20-40(21-25-42)38-12-4-2-5-13-38)43-26-22-41(23-27-43)39-14-6-3-7-15-39/h2-37H,1H3
InChIKeyGSMJONTXKFHWKC-UHFFFAOYSA-N
XLogP15.97
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.01
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine with MolForge

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Related Compounds

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
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-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-5-yl)benzene-1,4-diamine
CID 163470739
5-N,5-N,18-N,18-N-tetraphenyl-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-decaene-5,18-diamine
CID 121259965
N-(4-phenylphenyl)-N-(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-yl)dibenzofuran-2-amine
CID 130465348
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-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
N-(4-phenylphenyl)-N-(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-4-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130464772
N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)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-amine
CID 121260127
N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 135277376
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-diphenyl-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-decaene-5,18-diamine
CID 121260229
5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
CID 169280531

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine (CID 163594763) is 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine is Cn1ccc(N(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)c1.
What is the InChIKey of 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine?
The InChIKey is GSMJONTXKFHWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3S/c1-56-35-34-47(37-56)58(46-32-33-50-52(36-46)48-16-8-9-17-49(48)54-51-18-10-11-19-53(51)59-55(50)54)45-30-28-44(29-31-45)57(42-24-20-40(21-25-42)38-12-4-2-5-13-38)43-26-22-41(23-27-43)39-14-6-3-7-15-39/h2-37H,1H3.
What are the key properties of 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine?
4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine has a molecular weight of 774.01 g/mol, XLogP of 15.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methylpyrrol-3-yl)-1-N,1-N-bis(4-phenylphenyl)-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-5-yl)benzene-1,4-diamine is sourced from PubChem (CID 163594763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).