N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

C32H21NS — CID 90263727

IUPACN,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
SMILESc1ccc(N(c2ccccc2)c2cc3sc4c5ccccc5ccc4c3c3ccccc23)cc1
InChIInChI=1S/C32H21NS/c1-3-12-23(13-4-1)33(24-14-5-2-6-15-24)29-21-30-31(27-18-10-9-17-26(27)29)28-20-19-22-11-7-8-16-25(22)32(28)34-30/h1-21H
InChIKeyPBHMYCWYEZSLMR-UHFFFAOYSA-N
MW451.59 g/mol
LogP9.83
Rot. Bonds3

About N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine

N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (PubChem CID 90263727) has the molecular formula C32H21NS and a molecular weight of 451.59 g/mol. Its IUPAC name is N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.

Molecular Properties

Compound NameN,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
PubChem CID90263727
Molecular FormulaC32H21NS
Molecular Weight451.59 g/mol
Exact Mass451.14
IUPAC NameN,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
SMILESc1ccc(N(c2ccccc2)c2cc3sc4c5ccccc5ccc4c3c3ccccc23)cc1
InChIInChI=1S/C32H21NS/c1-3-12-23(13-4-1)33(24-14-5-2-6-15-24)29-21-30-31(27-18-10-9-17-26(27)29)28-20-19-22-11-7-8-16-25(22)32(28)34-30/h1-21H
InChIKeyPBHMYCWYEZSLMR-UHFFFAOYSA-N
XLogP9.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263739
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828
7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856623
6-phenyl-N-(3-phenylphenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263760
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 167182762
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The IUPAC name of N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine (CID 90263727) is N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine.
What is the SMILES notation for N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The canonical SMILES for N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is c1ccc(N(c2ccccc2)c2cc3sc4c5ccccc5ccc4c3c3ccccc23)cc1.
What is the InChIKey of N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
The InChIKey is PBHMYCWYEZSLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NS/c1-3-12-23(13-4-1)33(24-14-5-2-6-15-24)29-21-30-31(27-18-10-9-17-26(27)29)28-20-19-22-11-7-8-16-25(22)32(28)34-30/h1-21H.
What are the key properties of N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine?
N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine has a molecular weight of 451.59 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine is sourced from PubChem (CID 90263727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).