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

C48H32N2S — CID 121259996

IUPAC5-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
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4c4ccccc4c32)cc1
InChIInChI=1S/C48H32N2S/c1-4-16-35(17-5-1)49(36-18-6-2-7-19-36)40-27-29-44-46(32-40)51-48-43-28-26-39(31-45(43)41-22-12-13-23-42(41)47(44)48)50(37-20-8-3-9-21-37)38-25-24-33-14-10-11-15-34(33)30-38/h1-32H
InChIKeyXRIODHJSXKNSNZ-UHFFFAOYSA-N
MW668.87 g/mol
LogP14.45
Rot. Bonds6

About 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

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 (PubChem CID 121259996) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID121259996
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name5-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
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4c4ccccc4c32)cc1
InChIInChI=1S/C48H32N2S/c1-4-16-35(17-5-1)49(36-18-6-2-7-19-36)40-27-29-44-46(32-40)51-48-43-28-26-39(31-45(43)41-22-12-13-23-42(41)47(44)48)50(37-20-8-3-9-21-37)38-25-24-33-14-10-11-15-34(33)30-38/h1-32H
InChIKeyXRIODHJSXKNSNZ-UHFFFAOYSA-N
XLogP14.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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
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
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
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-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
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
1-N-naphthalen-2-yl-1-N,4-N,4-N,7-N,7-N-pentakis-phenyldibenzothiophene-1,4,7-triamine
CID 162473451
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
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
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4c4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is XRIODHJSXKNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-4-16-35(17-5-1)49(36-18-6-2-7-19-36)40-27-29-44-46(32-40)51-48-43-28-26-39(31-45(43)41-22-12-13-23-42(41)47(44)48)50(37-20-8-3-9-21-37)38-25-24-33-14-10-11-15-34(33)30-38/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 668.87 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121259996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).