6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine

C56H50N2S — CID 90263647

IUPAC6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
SMILESc1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3cc4sc5cc6ccc(N(c7ccccc7)c7ccc(C8CCCCC8)cc7)cc6cc5c4cc3c2)cc1
InChIInChI=1S/C56H50N2S/c1-5-13-39(14-6-1)41-21-27-49(28-22-41)57(47-17-9-3-10-18-47)51-31-25-43-37-55-53(35-45(43)33-51)54-36-46-34-52(32-26-44(46)38-56(54)59-55)58(48-19-11-4-12-20-48)50-29-23-42(24-30-50)40-15-7-2-8-16-40/h3-4,9-12,17-40H,1-2,5-8,13-16H2
InChIKeyJIAHFGPSSMTEBN-UHFFFAOYSA-N
MW783.10 g/mol
LogP17.40
Rot. Bonds8

About 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine

6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine (PubChem CID 90263647) has the molecular formula C56H50N2S and a molecular weight of 783.10 g/mol. Its IUPAC name is 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine.

Molecular Properties

Compound Name6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
PubChem CID90263647
Molecular FormulaC56H50N2S
Molecular Weight783.10 g/mol
Exact Mass782.37
IUPAC Name6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
SMILESc1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3cc4sc5cc6ccc(N(c7ccccc7)c7ccc(C8CCCCC8)cc7)cc6cc5c4cc3c2)cc1
InChIInChI=1S/C56H50N2S/c1-5-13-39(14-6-1)41-21-27-49(28-22-41)57(47-17-9-3-10-18-47)51-31-25-43-37-55-53(35-45(43)33-51)54-36-46-34-52(32-26-44(46)38-56(54)59-55)58(48-19-11-4-12-20-48)50-29-23-42(24-30-50)40-15-7-2-8-16-40/h3-4,9-12,17-40H,1-2,5-8,13-16H2
InChIKeyJIAHFGPSSMTEBN-UHFFFAOYSA-N
XLogP17.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.10
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine with MolForge

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Related Compounds

6-N,17-N-bis(4-cyclohexylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032183
N-(4-cyclohexylphenyl)-7-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 135164032
8-N,23-N-bis(4-cyclohexylphenyl)-28,28-dimethyl-8-N,23-N-diphenyl-13-thiaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155359863
N-(4-cyclohexylphenyl)-7-naphthalen-2-yl-N-(4-phenylphenyl)naphthalen-2-amine
CID 135164016
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
9-N,23-N-bis(4-methylphenyl)-9-N,23-N-diphenyl-14,18-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155360437
N-(4-cyclohexylphenyl)-N-[4-[1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]dibenzothiophen-3-amine
CID 168810336
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 168810346
7-N,7-N,19-N,19-N-tetranaphthalen-2-yl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303342
2-N,8-N-bis(4-cyclohexylphenyl)-2-N,8-N-diphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2,8-diamine
CID 139568403
3-chloro-N-(4-cyclohexylphenyl)-N-phenylaniline
CID 177098600
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544

Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The IUPAC name of 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine (CID 90263647) is 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine.
What is the SMILES notation for 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The canonical SMILES for 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine is c1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3cc4sc5cc6ccc(N(c7ccccc7)c7ccc(C8CCCCC8)cc7)cc6cc5c4cc3c2)cc1.
What is the InChIKey of 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
The InChIKey is JIAHFGPSSMTEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N2S/c1-5-13-39(14-6-1)41-21-27-49(28-22-41)57(47-17-9-3-10-18-47)51-31-25-43-37-55-53(35-45(43)33-51)54-36-46-34-52(32-26-44(46)38-56(54)59-55)58(48-19-11-4-12-20-48)50-29-23-42(24-30-50)40-15-7-2-8-16-40/h3-4,9-12,17-40H,1-2,5-8,13-16H2.
What are the key properties of 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine?
6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine has a molecular weight of 783.10 g/mol, XLogP of 17.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine is sourced from PubChem (CID 90263647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).