4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one

C51H31N3O — CID 164807131

IUPAC4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one
SMILESO=c1c2c3cc4c5ccccc5n(-c5ccc6c7ccccc7c7ccccc7c6c5)c4cc3n(-c3ccccc3)c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C51H31N3O/c55-51-49-44-30-43-40-23-11-13-25-45(40)52(34-27-28-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)42(39)29-34)47(43)31-48(44)53(32-15-3-1-4-16-32)50(49)41-24-12-14-26-46(41)54(51)33-17-5-2-6-18-33/h1-31H
InChIKeyKBBHXJHCLZQMKG-UHFFFAOYSA-N
MW701.83 g/mol
LogP12.64
Rot. Bonds3

About 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one

4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one (PubChem CID 164807131) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one.

Molecular Properties

Compound Name4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one
PubChem CID164807131
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one
SMILESO=c1c2c3cc4c5ccccc5n(-c5ccc6c7ccccc7c7ccccc7c6c5)c4cc3n(-c3ccccc3)c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C51H31N3O/c55-51-49-44-30-43-40-23-11-13-25-45(40)52(34-27-28-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)42(39)29-34)47(43)31-48(44)53(32-15-3-1-4-16-32)50(49)41-24-12-14-26-46(41)54(51)33-17-5-2-6-18-33/h1-31H
InChIKeyKBBHXJHCLZQMKG-UHFFFAOYSA-N
XLogP12.64
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one with MolForge

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Related Compounds

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15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933457
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121274440
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559
4,24-bis(3-carbazol-9-ylcarbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene;4-(3-carbazol-9-ylcarbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22,24,26,28,30(39),32,34,36-octadecaene;4,24-di(carbazol-9-yl)-11,18,31,38-tetraphenyl-11,18,31,38-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene;19,24-di(carbazol-9-yl)-5,12,31,38-tetraphenyl-5,12,31,38-tetrazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene
CID 159371639
5-[4-[5-[4-(6-oxophenanthridin-5-yl)phenyl]indolo[3,2-b]carbazol-11-yl]phenyl]phenanthridin-6-one
CID 90379871
3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one
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CID 121274428
11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933422
7-(4-methylphenyl)-5-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-b]carbazole
CID 118504699
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CID 118335086

Frequently Asked Questions

What is the IUPAC name of 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one?
The IUPAC name of 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one (CID 164807131) is 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one.
What is the SMILES notation for 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one?
The canonical SMILES for 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one is O=c1c2c3cc4c5ccccc5n(-c5ccc6c7ccccc7c7ccccc7c6c5)c4cc3n(-c3ccccc3)c2c2ccccc2n1-c1ccccc1.
What is the InChIKey of 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one?
The InChIKey is KBBHXJHCLZQMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c55-51-49-44-30-43-40-23-11-13-25-45(40)52(34-27-28-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)42(39)29-34)47(43)31-48(44)53(32-15-3-1-4-16-32)50(49)41-24-12-14-26-46(41)54(51)33-17-5-2-6-18-33/h1-31H.
What are the key properties of 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one?
4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one has a molecular weight of 701.83 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one is sourced from PubChem (CID 164807131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).