3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene

C43H31N5 — CID 138600115

IUPAC3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene
SMILESC1=CC2c3c(c4c(c5ccccc35)c3ccccc3n4-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C43H31N5/c1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30/h1,3-6,8-27,33,35H,2,7H2
InChIKeyINRNHCDQFVEKEW-UHFFFAOYSA-N
MW617.76 g/mol
LogP10.25
Rot. Bonds4

About 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene

3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene (PubChem CID 138600115) has the molecular formula C43H31N5 and a molecular weight of 617.76 g/mol. Its IUPAC name is 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene.

Molecular Properties

Compound Name3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene
PubChem CID138600115
Molecular FormulaC43H31N5
Molecular Weight617.76 g/mol
Exact Mass617.26
IUPAC Name3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene
SMILESC1=CC2c3c(c4c(c5ccccc35)c3ccccc3n4-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C43H31N5/c1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30/h1,3-6,8-27,33,35H,2,7H2
InChIKeyINRNHCDQFVEKEW-UHFFFAOYSA-N
XLogP10.25
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene with MolForge

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Related Compounds

12-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
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12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4a,12c-dihydroindolo[3,2-c]carbazole
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11-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 123849393
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-(12-phenyl-4a,12c-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-c]carbazole
CID 70912427
9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole
CID 145055582
(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170023088
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-cyclohexa-1,5-dien-1-ylcarbazole
CID 174355929
6-[2-cyclohexa-1,5-dien-1-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 168748196
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 139479529
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333
11-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-diphenylindeno[2,1-a]carbazole
CID 131973034
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9,27-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),21,23,25-tridecaene
CID 135232286

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene?
The IUPAC name of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene (CID 138600115) is 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene.
What is the SMILES notation for 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene?
The canonical SMILES for 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene is C1=CC2c3c(c4c(c5ccccc35)c3ccccc3n4-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)N(c3ccccc3)C2C=C1.
What is the InChIKey of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene?
The InChIKey is INRNHCDQFVEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N5/c1-4-16-28(17-5-1)41-44-42(29-18-6-2-7-19-29)46-43(45-41)48-36-27-15-13-25-34(36)38-32-23-11-10-22-31(32)37-33-24-12-14-26-35(33)47(39(37)40(38)48)30-20-8-3-9-21-30/h1,3-6,8-27,33,35H,2,7H2.
What are the key properties of 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene?
3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene has a molecular weight of 617.76 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene is sourced from PubChem (CID 138600115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).