9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one

C33H27N5O — CID 155694502

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one
SMILESC/C=C\C(=C/CC)c1c[nH]c(=O)c2c1c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C33H27N5O/c1-3-13-22(14-4-2)26-21-34-32(39)29-28(26)25-19-11-12-20-27(25)38(29)33-36-30(23-15-7-5-8-16-23)35-31(37-33)24-17-9-6-10-18-24/h3,5-21H,4H2,1-2H3,(H,34,39)/b13-3-,22-14+
InChIKeyYDOULPVSPZSBQE-YLNGFTGSSA-N
MW509.61 g/mol
LogP7.36
Rot. Bonds6

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one (PubChem CID 155694502) has the molecular formula C33H27N5O and a molecular weight of 509.61 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one
PubChem CID155694502
Molecular FormulaC33H27N5O
Molecular Weight509.61 g/mol
Exact Mass509.22
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one
SMILESC/C=C\C(=C/CC)c1c[nH]c(=O)c2c1c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C33H27N5O/c1-3-13-22(14-4-2)26-21-34-32(39)29-28(26)25-19-11-12-20-27(25)38(29)33-36-30(23-15-7-5-8-16-23)35-31(37-33)24-17-9-6-10-18-24/h3,5-21H,4H2,1-2H3,(H,34,39)/b13-3-,22-14+
InChIKeyYDOULPVSPZSBQE-YLNGFTGSSA-N
XLogP7.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one with MolForge

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Related Compounds

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-2H-pyrido[3,4-b]indol-1-one
CID 155137996
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
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
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-diphenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 58142309
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one
CID 164786365
5,12-bis(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazole sulfide
CID 158568390
6,12-dimethyl-11-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 134507217
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2,3,4-tetraphenylcarbazole
CID 131997783
3-[4,6-bis(4-phenylphenyl)-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),4,6,8,11,13,15,18,20,22-undecaene;3-(4,6-diphenyl-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),4,6,8,11,13,15,18,20,22-undecaene;3-(4-naphthalen-2-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),4,6,8,11,13,15,18,20,22-undecaene
CID 157430170
N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
CID 142363433
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6-diphenylindolo[3,2-c]carbazole
CID 129141720

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one (CID 155694502) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one is C/C=C\C(=C/CC)c1c[nH]c(=O)c2c1c1ccccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one?
The InChIKey is YDOULPVSPZSBQE-YLNGFTGSSA-N. The full InChI is InChI=1S/C33H27N5O/c1-3-13-22(14-4-2)26-21-34-32(39)29-28(26)25-19-11-12-20-27(25)38(29)33-36-30(23-15-7-5-8-16-23)35-31(37-33)24-17-9-6-10-18-24/h3,5-21H,4H2,1-2H3,(H,34,39)/b13-3-,22-14+.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one has a molecular weight of 509.61 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]-2H-pyrido[3,4-b]indol-1-one is sourced from PubChem (CID 155694502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).