1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine

C54H36N4 — CID 171416735

IUPAC1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c5c4c4c(c([2H])c([2H])c([2H])c4n2c31)n5-c1cccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C54H36N4/c1-4-17-37(18-5-1)55(38-19-6-2-7-20-38)40-23-12-24-41(35-40)56(39-21-8-3-9-22-39)42-25-13-26-43(36-42)57-49-32-15-28-45-47-30-14-29-46-44-27-10-11-31-48(44)58(54(46)47)51-34-16-33-50(57)53(51)52(45)49/h1-36H/i10D,11D,14D,15D,16D,27D,28D,29D,30D,31D,32D,33D,34D
InChIKeyQTPSZYKHQADFMP-AENXFKTQSA-N
MW753.99 g/mol
LogP14.87
Rot. Bonds7

About 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine

1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine (PubChem CID 171416735) has the molecular formula C54H36N4 and a molecular weight of 753.99 g/mol. Its IUPAC name is 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine
PubChem CID171416735
Molecular FormulaC54H36N4
Molecular Weight753.99 g/mol
Exact Mass753.38
IUPAC Name1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c5c4c4c(c([2H])c([2H])c([2H])c4n2c31)n5-c1cccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C54H36N4/c1-4-17-37(18-5-1)55(38-19-6-2-7-20-38)40-23-12-24-41(35-40)56(39-21-8-3-9-22-39)42-25-13-26-43(36-42)57-49-32-15-28-45-47-30-14-29-46-44-27-10-11-31-48(44)58(54(46)47)51-34-16-33-50(57)53(51)52(45)49/h1-36H/i10D,11D,14D,15D,16D,27D,28D,29D,30D,31D,32D,33D,34D
InChIKeyQTPSZYKHQADFMP-AENXFKTQSA-N
XLogP14.87
TPSA15.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

3-N-(3-carbazol-9-ylphenyl)-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
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1-N-[3-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-3-N-dibenzofuran-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171416658
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-phenyl-12-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 172515231
N-(3-carbazol-9-ylphenyl)-N-phenyl-3-tritioaniline
CID 59196853
[3-[1,2,3,4,6,7,8,9,10,11-decadeuterio-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane
CID 172534654
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(4-phenylphenyl)-14-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176851608
N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline
CID 171416695
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-[4-(3,5-diphenylphenyl)phenyl]-3-N-[3-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)phenyl]benzene-1,3-diamine
CID 177078383
7,8,9,10,13,14,15,22,23,24,25,28,29,30-tetradecadeuterio-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6,8,10,12(32),13,15,18,21,23,25,27(31),28-pentadecaene
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3-carbazol-9-yl-N-phenyl-N-(3-pyrido[2,3-b]indol-9-ylphenyl)aniline
CID 140680686
2,3,4,5,6,7-hexadeuterio-9-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]carbazole
CID 59844805

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine (CID 171416735) is 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c5c4c4c(c([2H])c([2H])c([2H])c4n2c31)n5-c1cccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine?
The InChIKey is QTPSZYKHQADFMP-AENXFKTQSA-N. The full InChI is InChI=1S/C54H36N4/c1-4-17-37(18-5-1)55(38-19-6-2-7-20-38)40-23-12-24-41(35-40)56(39-21-8-3-9-22-39)42-25-13-26-43(36-42)57-49-32-15-28-45-47-30-14-29-46-44-27-10-11-31-48(44)58(54(46)47)51-34-16-33-50(57)53(51)52(45)49/h1-36H/i10D,11D,14D,15D,16D,27D,28D,29D,30D,31D,32D,33D,34D.
What are the key properties of 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine?
1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine has a molecular weight of 753.99 g/mol, XLogP of 14.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N-triphenyl-3-N-[3-(3,4,5,10,11,12,16,17,18,19,22,23,24-tridecadeuterio-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 171416735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).