2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole

C49H35NO2 — CID 118860937

IUPAC2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole
SMILESCC12CC=CC=C1Oc1cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c1-c1cccc(-c3ccccc3)c1Oc1ccccc12
InChIInChI=1S/C49H35NO2/c1-49-31-13-12-28-46(49)51-45-27-15-21-36(34-29-30-39-38-20-8-10-25-42(38)50(43(39)32-34)35-18-6-3-7-19-35)47(45)40-23-14-22-37(33-16-4-2-5-17-33)48(40)52-44-26-11-9-24-41(44)49/h2-30,32H,31H2,1H3
InChIKeyWNYMYEMYAYZDEY-UHFFFAOYSA-N
MW669.82 g/mol
LogP13.07
Rot. Bonds3

About 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole

2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole (PubChem CID 118860937) has the molecular formula C49H35NO2 and a molecular weight of 669.82 g/mol. Its IUPAC name is 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole
PubChem CID118860937
Molecular FormulaC49H35NO2
Molecular Weight669.82 g/mol
Exact Mass669.27
IUPAC Name2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole
SMILESCC12CC=CC=C1Oc1cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c1-c1cccc(-c3ccccc3)c1Oc1ccccc12
InChIInChI=1S/C49H35NO2/c1-49-31-13-12-28-46(49)51-45-27-15-21-36(34-29-30-39-38-20-8-10-25-42(38)50(43(39)32-34)35-18-6-3-7-19-35)47(45)40-23-14-22-37(33-16-4-2-5-17-33)48(40)52-44-26-11-9-24-41(44)49/h2-30,32H,31H2,1H3
InChIKeyWNYMYEMYAYZDEY-UHFFFAOYSA-N
XLogP13.07
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole with MolForge

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Related Compounds

3-[11-(1,2-dihydropyridin-6-yl)-1-methyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-2,4,6,9(14),10,12,15,17,19,22,24-undecaen-3-yl]-9-phenylcarbazole
CID 118861042
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4-yl]-9-phenylcarbazole
CID 118860801
9-phenyl-2-(13-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-4-yl)carbazole
CID 118700613
4'-[6-[9',9'-dimethyl-1'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-5-yl]-9-phenylcarbazol-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 156541745
3-(9-phenylcarbazol-3-yl)-9-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)carbazole
CID 146759591
5-phenyl-10-spiro[fluorene-9,9'-xanthene]-2'-ylbenzo[b]carbazole
CID 170038082
2-(9-phenylcarbazol-2-yl)-9-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]carbazole
CID 170277971
9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole
CID 118700467
11-[4-(9,9-dimethylfluoren-4-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 118487938
2,9-diphenyl-3-(9-phenylcarbazol-2-yl)carbazole
CID 90321601
9-phenyl-4-(13-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-6-yl)carbazole
CID 118700580
5-[3-(9-phenylcarbazol-3-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880607

Frequently Asked Questions

What is the IUPAC name of 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole?
The IUPAC name of 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole (CID 118860937) is 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole.
What is the SMILES notation for 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole?
The canonical SMILES for 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole is CC12CC=CC=C1Oc1cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c1-c1cccc(-c3ccccc3)c1Oc1ccccc12.
What is the InChIKey of 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole?
The InChIKey is WNYMYEMYAYZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NO2/c1-49-31-13-12-28-46(49)51-45-27-15-21-36(34-29-30-39-38-20-8-10-25-42(38)50(43(39)32-34)35-18-6-3-7-19-35)47(45)40-23-14-22-37(33-16-4-2-5-17-33)48(40)52-44-26-11-9-24-41(44)49/h2-30,32H,31H2,1H3.
What are the key properties of 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole?
2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole has a molecular weight of 669.82 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-methyl-23-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,15,17,19,22,24-undecaen-3-yl)-9-phenylcarbazole is sourced from PubChem (CID 118860937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).