2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C49H28N4O — CID 163519891

IUPAC2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1
InChIInChI=1S/C49H28N4O/c1-3-13-30(14-4-1)47-50-48(31-25-26-34-33-19-7-9-23-39(33)53(40(34)27-31)32-17-5-2-6-18-32)52-49(51-47)46-44-37-22-12-16-29-15-11-21-35(43(29)37)38(44)28-42-45(46)36-20-8-10-24-41(36)54-42/h1-28H
InChIKeyDJWXVOOGBQPQNL-UHFFFAOYSA-N
MW688.79 g/mol
LogP12.67
Rot. Bonds4

About 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 163519891) has the molecular formula C49H28N4O and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID163519891
Molecular FormulaC49H28N4O
Molecular Weight688.79 g/mol
Exact Mass688.23
IUPAC Name2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1
InChIInChI=1S/C49H28N4O/c1-3-13-30(14-4-1)47-50-48(31-25-26-34-33-19-7-9-23-39(33)53(40(34)27-31)32-17-5-2-6-18-32)52-49(51-47)46-44-37-22-12-16-29-15-11-21-35(43(29)37)38(44)28-42-45(46)36-20-8-10-24-41(36)54-42/h1-28H
InChIKeyDJWXVOOGBQPQNL-UHFFFAOYSA-N
XLogP12.67
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole with MolForge

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Related Compounds

3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 163430381
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 139342513
2-[4-dibenzofuran-1-yl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445377
9-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylcarbazole
CID 174245138
5-[1-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 164714619
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 118507595
12-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 171402489
2-(4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 161127098
2-dibenzofuran-1-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2-dibenzofuran-1-yl-9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;2-dibenzofuran-1-yl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 161252356
9-[3-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylcarbazole
CID 135143755
2-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-6-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-1,3,5-triazine
CID 166848241
30-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2(14),3(11),4,6,8,12,15(20),16,18,21,23,25(29),26-tetradecaene
CID 164840627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 163519891) is 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1.
What is the InChIKey of 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is DJWXVOOGBQPQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O/c1-3-13-30(14-4-1)47-50-48(31-25-26-34-33-19-7-9-23-39(33)53(40(34)27-31)32-17-5-2-6-18-32)52-49(51-47)46-44-37-22-12-16-29-15-11-21-35(43(29)37)38(44)28-42-45(46)36-20-8-10-24-41(36)54-42/h1-28H.
What are the key properties of 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 688.79 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 163519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).