11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene

C50H42N4 — CID 177402176

IUPAC11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C50H42N4/c1-29-25-31(3)45(32(4)26-29)49-41-19-17-37(51-41)38-18-20-42(52-38)50(46-33(5)27-30(2)28-34(46)6)44-24-22-40(54-44)48(36-15-11-8-12-16-36)47(35-13-9-7-10-14-35)39-21-23-43(49)53-39/h7-28,51,54H,1-6H3/b38-37+,47-39-,48-40-,48-47-,49-41+,49-43+,50-42-,50-44+
InChIKeyGRVNMJZPMULTSC-QJZNXSDWSA-N
MW698.91 g/mol
LogP13.17
Rot. Bonds4

About 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene

11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene (PubChem CID 177402176) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
PubChem CID177402176
Molecular FormulaC50H42N4
Molecular Weight698.91 g/mol
Exact Mass698.34
IUPAC Name11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C50H42N4/c1-29-25-31(3)45(32(4)26-29)49-41-19-17-37(51-41)38-18-20-42(52-38)50(46-33(5)27-30(2)28-34(46)6)44-24-22-40(54-44)48(36-15-11-8-12-16-36)47(35-13-9-7-10-14-35)39-21-23-43(49)53-39/h7-28,51,54H,1-6H3/b38-37+,47-39-,48-40-,48-47-,49-41+,49-43+,50-42-,50-44+
InChIKeyGRVNMJZPMULTSC-QJZNXSDWSA-N
XLogP13.17
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene with MolForge

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Related Compounds

5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
2,3,12,13-tetraphenyl-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 101014025
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418
6-[3-(2-phenylethynyl)phenyl]-15,20-bis(2,4,6-trimethylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaene
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15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10920069
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene?
The IUPAC name of 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene (CID 177402176) is 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene.
What is the SMILES notation for 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene?
The canonical SMILES for 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene is Cc1cc(C)c(-c2c3nc(c(-c4ccccc4)c(-c4ccccc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene?
The InChIKey is GRVNMJZPMULTSC-QJZNXSDWSA-N. The full InChI is InChI=1S/C50H42N4/c1-29-25-31(3)45(32(4)26-29)49-41-19-17-37(51-41)38-18-20-42(52-38)50(46-33(5)27-30(2)28-34(46)6)44-24-22-40(54-44)48(36-15-11-8-12-16-36)47(35-13-9-7-10-14-35)39-21-23-43(49)53-39/h7-28,51,54H,1-6H3/b38-37+,47-39-,48-40-,48-47-,49-41+,49-43+,50-42-,50-44+.
What are the key properties of 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene?
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene has a molecular weight of 698.91 g/mol, XLogP of 13.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene is sourced from PubChem (CID 177402176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).