carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C44H29N4O- — CID 159261054

IUPACcarbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILES[CH3-].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc6c7ccccc7oc65)ccc43)n2)cc1
InChIInChI=1S/C43H26N4O.CH3/c1-3-13-28(14-4-1)41-44-42(29-15-5-2-6-16-29)46-43(45-41)33-19-8-11-21-35(33)47-34-20-10-7-18-32(34)39-36(47)26-24-27-23-25-31-30-17-9-12-22-37(30)48-40(31)38(27)39;/h1-26H;1H3/q;-1
InChIKeyKWMXJENUZVAWSI-UHFFFAOYSA-N
MW629.74 g/mol
LogP11.47
Rot. Bonds4

About carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 159261054) has the molecular formula C44H29N4O- and a molecular weight of 629.74 g/mol. Its IUPAC name is carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Namecarbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
PubChem CID159261054
Molecular FormulaC44H29N4O-
Molecular Weight629.74 g/mol
Exact Mass629.23
IUPAC Namecarbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILES[CH3-].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc6c7ccccc7oc65)ccc43)n2)cc1
InChIInChI=1S/C43H26N4O.CH3/c1-3-13-28(14-4-1)41-44-42(29-15-5-2-6-16-29)46-43(45-41)33-19-8-11-21-35(33)47-34-20-10-7-18-32(34)39-36(47)26-24-27-23-25-31-30-17-9-12-22-37(30)48-40(31)38(27)39;/h1-26H;1H3/q;-1
InChIKeyKWMXJENUZVAWSI-UHFFFAOYSA-N
XLogP11.47
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

5-[4-(2-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 176837415
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 174250140
2-phenyl-5-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 164965431
5-[2-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 164932797
9-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;9-[2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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;9-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 162138732
5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 155463130
5-[2-[3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 162500626
5-[9-[2-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-4-yl]-2,9-diphenylcarbazole
CID 174273348
5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole
CID 154602994
29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
CID 174284400
14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176837448
9-(2-dibenzofuran-3-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438000

Frequently Asked Questions

What is the IUPAC name of carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The IUPAC name of carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 159261054) is carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is [CH3-].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc6c7ccccc7oc65)ccc43)n2)cc1.
What is the InChIKey of carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The InChIKey is KWMXJENUZVAWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4O.CH3/c1-3-13-28(14-4-1)41-44-42(29-15-5-2-6-16-29)46-43(45-41)33-19-8-11-21-35(33)47-34-20-10-7-18-32(34)39-36(47)26-24-27-23-25-31-30-17-9-12-22-37(30)48-40(31)38(27)39;/h1-26H;1H3/q;-1.
What are the key properties of carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 629.74 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 159261054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).