13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C68H46N4 — CID 164841675

IUPAC13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(C([2H])([2H])[2H])cc2)c2ccc3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C([2H])([2H])[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H]
InChIInChI=1S/C68H46N4/c1-43-31-35-49(36-32-43)69(47-23-11-5-12-24-47)57-41-39-53-63-59(45-19-7-3-8-20-45)68-64(60(46-21-9-4-10-22-46)67(63)71-55-29-17-15-27-51(55)61(57)65(53)71)54-40-42-58(62-52-28-16-18-30-56(52)72(68)66(54)62)70(48-25-13-6-14-26-48)50-37-33-44(2)34-38-50/h3-42H,1-2H3/i1D3,2D3,5D,6D,11D,12D,13D,14D,23D,24D,25D,26D
InChIKeyZUROJKBPTBJNQO-VHCRFRLLSA-N
MW935.24 g/mol
LogP18.88
Rot. Bonds10

About 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 164841675) has the molecular formula C68H46N4 and a molecular weight of 935.24 g/mol. Its IUPAC name is 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

Compound Name13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
PubChem CID164841675
Molecular FormulaC68H46N4
Molecular Weight935.24 g/mol
Exact Mass934.47
IUPAC Name13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(C([2H])([2H])[2H])cc2)c2ccc3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C([2H])([2H])[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H]
InChIInChI=1S/C68H46N4/c1-43-31-35-49(36-32-43)69(47-23-11-5-12-24-47)57-41-39-53-63-59(45-19-7-3-8-20-45)68-64(60(46-21-9-4-10-22-46)67(63)71-55-29-17-15-27-51(55)61(57)65(53)71)54-40-42-58(62-52-28-16-18-30-56(52)72(68)66(54)62)70(48-25-13-6-14-26-48)50-37-33-44(2)34-38-50/h3-42H,1-2H3/i1D3,2D3,5D,6D,11D,12D,13D,14D,23D,24D,25D,26D
InChIKeyZUROJKBPTBJNQO-VHCRFRLLSA-N
XLogP18.88
TPSA15.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.24
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine with MolForge

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Related Compounds

13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841579
3,18-diphenyl-13-N,13-N,28-N,28-N-tetrakis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 155308680
13-N,28-N,3,18-tetraphenyl-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 155641619
13-N,28-N,3,18-tetraphenyl-13-N,28-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 155308692
13-N,28-N-bis(2-methylphenyl)-13-N,28-N,3,18-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 155308809
13-N,28-N,3,18-tetraphenyl-13-N,28-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 155308691
13-N,28-N-bis(3-deuteriophenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841250
13-N,28-N-bis(3-methylphenyl)-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,28-N-bis(4-methylphenyl)-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,28-N-bis(3-methyl-5-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;3,30-diphenyl-5,15,32,42-tetrazaheptadecacyclo[30.22.1.15,24.18,15.135,42.02,31.04,29.06,23.09,14.016,21.033,50.036,41.043,48.051,55.022,58.028,57.049,56]octapentaconta-1(54),2,4(29),6(23),7,9,11,13,16,18,20,22(58),24(57),25,27,30,33(50),34,36,38,40,43,45,47,49(56),51(55),52-heptacosaene
CID 159051744
13-N,28-N-bis[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 164841706
13-N,28-N-diphenyl-13-N,28-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506964
10-N,25-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-10-N,25-N,3,18-tetraphenyl-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(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-10,25-diamine
CID 138745936
7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 164841428

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?
The IUPAC name of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 164841675) is 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.
What is the SMILES notation for 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?
The canonical SMILES for 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is [2H]c1c([2H])c([2H])c(N(c2ccc(C([2H])([2H])[2H])cc2)c2ccc3c4c(-c5ccccc5)c5c(c(-c6ccccc6)c4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C([2H])([2H])[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4ccccc4n5c23)c([2H])c1[2H].
What is the InChIKey of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?
The InChIKey is ZUROJKBPTBJNQO-VHCRFRLLSA-N. The full InChI is InChI=1S/C68H46N4/c1-43-31-35-49(36-32-43)69(47-23-11-5-12-24-47)57-41-39-53-63-59(45-19-7-3-8-20-45)68-64(60(46-21-9-4-10-22-46)67(63)71-55-29-17-15-27-51(55)61(57)65(53)71)54-40-42-58(62-52-28-16-18-30-56(52)72(68)66(54)62)70(48-25-13-6-14-26-48)50-37-33-44(2)34-38-50/h3-42H,1-2H3/i1D3,2D3,5D,6D,11D,12D,13D,14D,23D,24D,25D,26D.
What are the key properties of 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?
13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 935.24 g/mol, XLogP of 18.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-3,18-diphenyl-13-N,28-N-bis[4-(trideuteriomethyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 164841675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).