12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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

C58H41N3S — CID 153487475

IUPAC12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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
SMILESCc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc2n3-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C58H41N3S/c1-38-25-29-42(30-26-38)59(40-15-5-3-6-16-40)51-36-53-57(48-22-11-9-19-45(48)51)58-49-23-12-10-20-46(49)52(60(41-17-7-4-8-18-41)43-31-27-39(2)28-32-43)37-54(58)61(53)44-33-34-56-50(35-44)47-21-13-14-24-55(47)62-56/h3-37H,1-2H3
InChIKeyYUDKCBSEVPUIRE-UHFFFAOYSA-N
MW812.05 g/mol
LogP17.01
Rot. Bonds7

About 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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

12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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 (PubChem CID 153487475) has the molecular formula C58H41N3S and a molecular weight of 812.05 g/mol. Its IUPAC name is 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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.

Molecular Properties

Compound Name12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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
PubChem CID153487475
Molecular FormulaC58H41N3S
Molecular Weight812.05 g/mol
Exact Mass811.30
IUPAC Name12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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
SMILESCc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc2n3-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C58H41N3S/c1-38-25-29-42(30-26-38)59(40-15-5-3-6-16-40)51-36-53-57(48-22-11-9-19-45(48)51)58-49-23-12-10-20-46(49)52(60(41-17-7-4-8-18-41)43-31-27-39(2)28-32-43)37-54(58)61(53)44-33-34-56-50(35-44)47-21-13-14-24-55(47)62-56/h3-37H,1-2H3
InChIKeyYUDKCBSEVPUIRE-UHFFFAOYSA-N
XLogP17.01
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.05
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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 with MolForge

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Related Compounds

9-dibenzothiophen-2-yl-N-(4-methylphenyl)-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 118333305
9-N,9-N,15-N,15-N-tetraphenyl-12-(4-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 153487397
9-N,9-N,15-N,15-N,12-pentakis-phenyl-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 153487388
N-(4-carbazol-9-ylphenyl)-9-dibenzothiophen-2-yl-N-phenylcarbazol-2-amine
CID 118333318
4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 89491937
N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 89492158
N-[4-[9-(8-methyldibenzothiophen-2-yl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90321254
6-N,16-N-bis(4-methylphenyl)-6-N,16-N-bis[9-(4-methylphenyl)carbazol-3-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-6,16-diamine
CID 58501326
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 90077208
N,N-diphenyl-11-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-b]carbazol-9-amine
CID 90050804
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351069
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

Frequently Asked Questions

What is the IUPAC name of 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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?
The IUPAC name of 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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 153487475) is 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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.
What is the SMILES notation for 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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?
The canonical SMILES for 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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 is Cc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)c2c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc2n3-c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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?
The InChIKey is YUDKCBSEVPUIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3S/c1-38-25-29-42(30-26-38)59(40-15-5-3-6-16-40)51-36-53-57(48-22-11-9-19-45(48)51)58-49-23-12-10-20-46(49)52(60(41-17-7-4-8-18-41)43-31-27-39(2)28-32-43)37-54(58)61(53)44-33-34-56-50(35-44)47-21-13-14-24-55(47)62-56/h3-37H,1-2H3.
What are the key properties of 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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?
12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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 has a molecular weight of 812.05 g/mol, XLogP of 17.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-dibenzothiophen-2-yl-9-N,15-N-bis(4-methylphenyl)-9-N,15-N-diphenyl-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 is sourced from PubChem (CID 153487475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).