12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

C56H44N4 — CID 129070898

IUPAC12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(C6NC(c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3c21
InChIInChI=1S/C56H44N4/c1-56(2)50-45-29-12-10-26-42(45)41-25-9-11-28-44(41)49(50)47-32-31-46-43-27-13-14-30-48(43)60(52(46)51(47)56)40-24-16-22-38(34-40)37-21-15-23-39(33-37)55-58-53(35-17-5-3-6-18-35)57-54(59-55)36-19-7-4-8-20-36/h3-34,53-55,57-59H,1-2H3
InChIKeyFWVCUXIZIUCDEX-UHFFFAOYSA-N
MW773.00 g/mol
LogP13.24
Rot. Bonds5

About 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene

12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (PubChem CID 129070898) has the molecular formula C56H44N4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
PubChem CID129070898
Molecular FormulaC56H44N4
Molecular Weight773.00 g/mol
Exact Mass772.36
IUPAC Name12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
SMILESCC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(C6NC(c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3c21
InChIInChI=1S/C56H44N4/c1-56(2)50-45-29-12-10-26-42(45)41-25-9-11-28-44(41)49(50)47-32-31-46-43-27-13-14-30-48(43)60(52(46)51(47)56)40-24-16-22-38(34-40)37-21-15-23-39(33-37)55-58-53(35-17-5-3-6-18-35)57-54(59-55)36-19-7-4-8-20-36/h3-34,53-55,57-59H,1-2H3
InChIKeyFWVCUXIZIUCDEX-UHFFFAOYSA-N
XLogP13.24
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 513.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 129071027
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 145299777
(Z)-1-[3-[3-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]phenyl]-3-(4-phenylphenyl)prop-1-ene-1,3-diamine
CID 145299838
3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenylcarbazole
CID 170061394
12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 137226759
11-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-9,12,12-triphenylindeno[2,1-a]carbazole
CID 144954008
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
3-[10-[4-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121431052
11-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 130181306
1-[4-(15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-N'-(3,5-diphenyl-2-pyridinyl)methanediamine
CID 129071186
12,12-dimethyl-11-[3-(3-methyl-2-phenyl-1,2-dihydrobenzimidazol-5-yl)phenyl]indeno[2,1-a]carbazole
CID 144548979
12-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 121343632

Frequently Asked Questions

What is the IUPAC name of 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
The IUPAC name of 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene (CID 129070898) is 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is CC1(C)c2c(c3ccccc3c3ccccc23)-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(C6NC(c7ccccc7)NC(c7ccccc7)N6)c5)c4)c3c21.
What is the InChIKey of 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
The InChIKey is FWVCUXIZIUCDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4/c1-56(2)50-45-29-12-10-26-42(45)41-25-9-11-28-44(41)49(50)47-32-31-46-43-27-13-14-30-48(43)60(52(46)51(47)56)40-24-16-22-38(34-40)37-21-15-23-39(33-37)55-58-53(35-17-5-3-6-18-35)57-54(59-55)36-19-7-4-8-20-36/h3-34,53-55,57-59H,1-2H3.
What are the key properties of 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene?
12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene has a molecular weight of 773.00 g/mol, XLogP of 13.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 129070898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).