N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline

C38H25NS — CID 155318242

IUPACN,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)sc3cc5c(ccc6ccccc65)cc34)c2)cc1
InChIInChI=1S/C38H25NS/c1-3-12-30(13-4-1)39(31-14-5-2-6-15-31)32-16-9-11-27(22-32)28-20-21-34-36-23-29-19-18-26-10-7-8-17-33(26)35(29)25-38(36)40-37(34)24-28/h1-25H
InChIKeyBYCKLFPNHYDETN-UHFFFAOYSA-N
MW527.69 g/mol
LogP11.50
Rot. Bonds4

About N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline

N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline (PubChem CID 155318242) has the molecular formula C38H25NS and a molecular weight of 527.69 g/mol. Its IUPAC name is N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline
PubChem CID155318242
Molecular FormulaC38H25NS
Molecular Weight527.69 g/mol
Exact Mass527.17
IUPAC NameN,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)sc3cc5c(ccc6ccccc65)cc34)c2)cc1
InChIInChI=1S/C38H25NS/c1-3-12-30(13-4-1)39(31-14-5-2-6-15-31)32-16-9-11-27(22-32)28-20-21-34-36-23-29-19-18-26-10-7-8-17-33(26)35(29)25-38(36)40-37(34)24-28/h1-25H
InChIKeyBYCKLFPNHYDETN-UHFFFAOYSA-N
XLogP11.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline with MolForge

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Related Compounds

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CID 135299449
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
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CID 118122758
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
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CID 168767046
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CID 170137061
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline?
The IUPAC name of N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline (CID 155318242) is N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline.
What is the SMILES notation for N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline?
The canonical SMILES for N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline is c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)sc3cc5c(ccc6ccccc65)cc34)c2)cc1.
What is the InChIKey of N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline?
The InChIKey is BYCKLFPNHYDETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25NS/c1-3-12-30(13-4-1)39(31-14-5-2-6-15-31)32-16-9-11-27(22-32)28-20-21-34-36-23-29-19-18-26-10-7-8-17-33(26)35(29)25-38(36)40-37(34)24-28/h1-25H.
What are the key properties of N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline?
N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline has a molecular weight of 527.69 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)aniline is sourced from PubChem (CID 155318242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).