3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine

C51H33N3S — CID 163520815

IUPAC3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine
SMILESc1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc(N(c2ccncc2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)c1
InChIInChI=1S/C51H33N3S/c1-3-12-36-30-41(22-20-34(36)10-1)54(42-23-21-35-11-2-4-13-37(35)31-42)40-15-9-14-39(32-40)53(38-26-28-52-29-27-38)43-24-25-46-48(33-43)44-16-5-6-17-45(44)50-47-18-7-8-19-49(47)55-51(46)50/h1-33H
InChIKeyDKQIHHOQKFTDHM-UHFFFAOYSA-N
MW719.91 g/mol
LogP15.00
Rot. Bonds6

About 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine

3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine (PubChem CID 163520815) has the molecular formula C51H33N3S and a molecular weight of 719.91 g/mol. Its IUPAC name is 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine
PubChem CID163520815
Molecular FormulaC51H33N3S
Molecular Weight719.91 g/mol
Exact Mass719.24
IUPAC Name3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine
SMILESc1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc(N(c2ccncc2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)c1
InChIInChI=1S/C51H33N3S/c1-3-12-36-30-41(22-20-34(36)10-1)54(42-23-21-35-11-2-4-13-37(35)31-42)40-15-9-14-39(32-40)53(38-26-28-52-29-27-38)43-24-25-46-48(33-43)44-16-5-6-17-45(44)50-47-18-7-8-19-49(47)55-51(46)50/h1-33H
InChIKeyDKQIHHOQKFTDHM-UHFFFAOYSA-N
XLogP15.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine with MolForge

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Related Compounds

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
5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-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 121259996
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
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-dinaphthalen-2-yl-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 121260212
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
3-N,3-N-di(dibenzofuran-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-1,3-diamine
CID 163831644
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
5-N,18-N-dinaphthalen-1-yl-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 121260048
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine?
The IUPAC name of 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine (CID 163520815) is 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine?
The canonical SMILES for 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine is c1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc(N(c2ccncc2)c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)c1.
What is the InChIKey of 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine?
The InChIKey is DKQIHHOQKFTDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S/c1-3-12-36-30-41(22-20-34(36)10-1)54(42-23-21-35-11-2-4-13-37(35)31-42)40-15-9-14-39(32-40)53(38-26-28-52-29-27-38)43-24-25-46-48(33-43)44-16-5-6-17-45(44)50-47-18-7-8-19-49(47)55-51(46)50/h1-33H.
What are the key properties of 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine?
3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine has a molecular weight of 719.91 g/mol, XLogP of 15.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dinaphthalen-2-yl-1-N-pyridin-4-yl-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-1,3-diamine is sourced from PubChem (CID 163520815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).