25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene

C49H34N4O2 — CID 145442084

IUPAC25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
SMILESC1=CC(c2ccc(-n3c4cc5c(cc4c4cc6ccccc6cc43)Oc3ccccc3O5)cc2)CC=C1C1=NC(c2ccccc2)N=C(c2ccccc2)N1
InChIInChI=1S/C49H34N4O2/c1-3-11-33(12-4-1)47-50-48(34-13-5-2-6-14-34)52-49(51-47)35-21-19-31(20-22-35)32-23-25-38(26-24-32)53-41-28-37-16-8-7-15-36(37)27-39(41)40-29-45-46(30-42(40)53)55-44-18-10-9-17-43(44)54-45/h1-19,21-31,47H,20H2,(H,50,51,52)
InChIKeyVNQVWCJRVMKGBJ-UHFFFAOYSA-N
MW710.84 g/mol
LogP11.95
Rot. Bonds5

About 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene

25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene (PubChem CID 145442084) has the molecular formula C49H34N4O2 and a molecular weight of 710.84 g/mol. Its IUPAC name is 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
PubChem CID145442084
Molecular FormulaC49H34N4O2
Molecular Weight710.84 g/mol
Exact Mass710.27
IUPAC Name25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
SMILESC1=CC(c2ccc(-n3c4cc5c(cc4c4cc6ccccc6cc43)Oc3ccccc3O5)cc2)CC=C1C1=NC(c2ccccc2)N=C(c2ccccc2)N1
InChIInChI=1S/C49H34N4O2/c1-3-11-33(12-4-1)47-50-48(34-13-5-2-6-14-34)52-49(51-47)35-21-19-31(20-22-35)32-23-25-38(26-24-32)53-41-28-37-16-8-7-15-36(37)27-39(41)40-29-45-46(30-42(40)53)55-44-18-10-9-17-43(44)54-45/h1-19,21-31,47H,20H2,(H,50,51,52)
InChIKeyVNQVWCJRVMKGBJ-UHFFFAOYSA-N
XLogP11.95
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene with MolForge

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Related Compounds

12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166915678
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-3,6-dimethylcarbazole
CID 152877364
N,N,9-triphenyl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-2-amine
CID 130241442
N-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-9-phenylcarbazol-3-yl]-N-naphthalen-1-yl-9-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)carbazol-3-amine
CID 163564194
5-[3-(4-naphtho[1,2-b][1]benzofuran-8-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 166915890
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163536905
5-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 162363414
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)phenyl]-6-phenylcarbazole
CID 167403511
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole
CID 170117464
14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene
CID 134603667
6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]thieno[2,3-c]carbazole
CID 123393594

Frequently Asked Questions

What is the IUPAC name of 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The IUPAC name of 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene (CID 145442084) is 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The canonical SMILES for 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene is C1=CC(c2ccc(-n3c4cc5c(cc4c4cc6ccccc6cc43)Oc3ccccc3O5)cc2)CC=C1C1=NC(c2ccccc2)N=C(c2ccccc2)N1.
What is the InChIKey of 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The InChIKey is VNQVWCJRVMKGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4O2/c1-3-11-33(12-4-1)47-50-48(34-13-5-2-6-14-34)52-49(51-47)35-21-19-31(20-22-35)32-23-25-38(26-24-32)53-41-28-37-16-8-7-15-36(37)27-39(41)40-29-45-46(30-42(40)53)55-44-18-10-9-17-43(44)54-45/h1-19,21-31,47H,20H2,(H,50,51,52).
What are the key properties of 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene has a molecular weight of 710.84 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[4-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 145442084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).