9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C48H38N2S — CID 90263794

IUPAC9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1ccc(N(c2ccccc2C)c2cc3sc4cc(N(c5ccc(C)cc5)c5ccccc5C)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C48H38N2S/c1-31-21-25-35(26-22-31)49(41-19-11-5-13-33(41)3)43-29-45-47(39-17-9-7-15-37(39)43)48-40-18-10-8-16-38(40)44(30-46(48)51-45)50(36-27-23-32(2)24-28-36)42-20-12-6-14-34(42)4/h5-30H,1-4H3
InChIKeyPIZRDMDNQYIQDE-UHFFFAOYSA-N
MW674.91 g/mol
LogP14.53
Rot. Bonds6

About 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 90263794) has the molecular formula C48H38N2S and a molecular weight of 674.91 g/mol. Its IUPAC name is 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID90263794
Molecular FormulaC48H38N2S
Molecular Weight674.91 g/mol
Exact Mass674.28
IUPAC Name9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1ccc(N(c2ccccc2C)c2cc3sc4cc(N(c5ccc(C)cc5)c5ccccc5C)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C48H38N2S/c1-31-21-25-35(26-22-31)49(41-19-11-5-13-33(41)3)43-29-45-47(39-17-9-7-15-37(39)43)48-40-18-10-8-16-38(40)44(30-46(48)51-45)50(36-27-23-32(2)24-28-36)42-20-12-6-14-34(42)4/h5-30H,1-4H3
InChIKeyPIZRDMDNQYIQDE-UHFFFAOYSA-N
XLogP14.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2,5-dimethylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263808
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487432
3-methyl-4-[2-methyl-4-(4-methyl-N-(2-methylphenyl)anilino)phenyl]-N-(2-methylphenyl)-N-(4-methylphenyl)aniline
CID 20562857
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-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-decaene-9,20-diamine;4-N,20-N-bis(2-methylphenyl)-4-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(4-methylphenyl)-4-N,20-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,4-N,20-N,20-N-tetraphenyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 163549638
3-N-[1-(4-methyl-N-(4-methylphenyl)anilino)dibenzothiophen-3-yl]-1-N,1-N,3-N,5-N,5-N-pentakis(4-methylphenyl)benzene-1,3,5-triamine
CID 171449068
8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine
CID 145407934
9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263216
15-N-[3-[3-(2-methyl-N-[15-(N-(2-methylphenyl)anilino)-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-9-N,15-N-bis(4-methylphenyl)-9-N-phenyl-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 146540103
8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine
CID 23594519
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
1-N,5-N-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-N,5-N-bis(4-methylphenyl)naphthalene-1,5-diamine
CID 20754064

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 90263794) is 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is Cc1ccc(N(c2ccccc2C)c2cc3sc4cc(N(c5ccc(C)cc5)c5ccccc5C)c5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is PIZRDMDNQYIQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2S/c1-31-21-25-35(26-22-31)49(41-19-11-5-13-33(41)3)43-29-45-47(39-17-9-7-15-37(39)43)48-40-18-10-8-16-38(40)44(30-46(48)51-45)50(36-27-23-32(2)24-28-36)42-20-12-6-14-34(42)4/h5-30H,1-4H3.
What are the key properties of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 674.91 g/mol, XLogP of 14.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-bis(2-methylphenyl)-9-N,15-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 90263794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).