8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene

C88H46N8 — CID 163585740

IUPAC8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
SMILESc1ccc(-c2nc3c4cccc5c6nc(-c7ccccc7)c(-c7ccc(-c8ccc9c(c8)c8ccccc8c8nc%10c%11cccc%12c%13nc%14c%15ccccc%15c%15ccccc%15c%14nc%13c%13cccc(c%10nc98)c%13c%12%11)cc7)nc6c6cccc(c3nc2-c2ccccc2)c6c45)cc1
InChIInChI=1S/C88H46N8/c1-4-20-48(21-5-1)73-74(49-22-6-2-7-23-49)90-82-61-33-17-35-63-70(61)69-60(81(82)89-73)32-16-34-62(69)83-84(63)92-76(75(91-83)50-24-8-3-9-25-50)51-42-40-47(41-43-51)52-44-45-59-68(46-52)55-28-12-15-31-58(55)79-80(59)96-88-67-39-19-37-65-72(67)71-64(36-18-38-66(71)87(88)95-79)85-86(65)94-78-57-30-14-11-27-54(57)53-26-10-13-29-56(53)77(78)93-85/h1-46H
InChIKeyGLHYGQLMPMTQKR-UHFFFAOYSA-N
MW1215.39 g/mol
LogP22.51
Rot. Bonds5

About 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene

8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene (PubChem CID 163585740) has the molecular formula C88H46N8 and a molecular weight of 1215.39 g/mol. Its IUPAC name is 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene.

Molecular Properties

Compound Name8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
PubChem CID163585740
Molecular FormulaC88H46N8
Molecular Weight1215.39 g/mol
Exact Mass1214.38
IUPAC Name8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene
SMILESc1ccc(-c2nc3c4cccc5c6nc(-c7ccccc7)c(-c7ccc(-c8ccc9c(c8)c8ccccc8c8nc%10c%11cccc%12c%13nc%14c%15ccccc%15c%15ccccc%15c%14nc%13c%13cccc(c%10nc98)c%13c%12%11)cc7)nc6c6cccc(c3nc2-c2ccccc2)c6c45)cc1
InChIInChI=1S/C88H46N8/c1-4-20-48(21-5-1)73-74(49-22-6-2-7-23-49)90-82-61-33-17-35-63-70(61)69-60(81(82)89-73)32-16-34-62(69)83-84(63)92-76(75(91-83)50-24-8-3-9-25-50)51-42-40-47(41-43-51)52-44-45-59-68(46-52)55-28-12-15-31-58(55)79-80(59)96-88-67-39-19-37-65-72(67)71-64(36-18-38-66(71)87(88)95-79)85-86(65)94-78-57-30-14-11-27-54(57)53-26-10-13-29-56(53)77(78)93-85/h1-46H
InChIKeyGLHYGQLMPMTQKR-UHFFFAOYSA-N
XLogP22.51
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.39
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene with MolForge

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Related Compounds

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2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
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2,3,5-triphenyl-7-(3-triphenylen-2-ylphenyl)pyrazino[2,3-k]phenanthridine
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2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene?
The IUPAC name of 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene (CID 163585740) is 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene.
What is the SMILES notation for 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene?
The canonical SMILES for 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene is c1ccc(-c2nc3c4cccc5c6nc(-c7ccccc7)c(-c7ccc(-c8ccc9c(c8)c8ccccc8c8nc%10c%11cccc%12c%13nc%14c%15ccccc%15c%15ccccc%15c%14nc%13c%13cccc(c%10nc98)c%13c%12%11)cc7)nc6c6cccc(c3nc2-c2ccccc2)c6c45)cc1.
What is the InChIKey of 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene?
The InChIKey is GLHYGQLMPMTQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H46N8/c1-4-20-48(21-5-1)73-74(49-22-6-2-7-23-49)90-82-61-33-17-35-63-70(61)69-60(81(82)89-73)32-16-34-62(69)83-84(63)92-76(75(91-83)50-24-8-3-9-25-50)51-42-40-47(41-43-51)52-44-45-59-68(46-52)55-28-12-15-31-58(55)79-80(59)96-88-67-39-19-37-65-72(67)71-64(36-18-38-66(71)87(88)95-79)85-86(65)94-78-57-30-14-11-27-54(57)53-26-10-13-29-56(53)77(78)93-85/h1-46H.
What are the key properties of 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene?
8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene has a molecular weight of 1215.39 g/mol, XLogP of 22.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(5,15,16-triphenyl-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaen-4-yl)phenyl]-3,18,26,41-tetrazadodecacyclo[22.22.2.02,19.04,17.05,10.011,16.020,48.025,42.027,40.028,33.034,39.043,47]octatetraconta-1(46),2,4(17),5(10),6,8,11,13,15,18,20,22,24(48),25,27(40),28,30,32,34,36,38,41,43(47),44-tetracosaene is sourced from PubChem (CID 163585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).