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

C48H36N2O2 — CID 118861042

IUPAC3-[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
SMILESCC12CC=CC=C1Oc1ccccc1-c1ccc(C3=CC=CCN3)cc1Oc1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c12
InChIInChI=1S/C48H36N2O2/c1-48-28-11-9-23-46(48)52-43-21-8-6-17-37(43)38-26-24-33(40-19-10-12-29-49-40)31-45(38)51-44-22-13-18-35(47(44)48)32-25-27-42-39(30-32)36-16-5-7-20-41(36)50(42)34-14-3-2-4-15-34/h2-27,30-31,49H,28-29H2,1H3
InChIKeyVVRCVOWHPSPEAM-UHFFFAOYSA-N
MW672.83 g/mol
LogP11.90
Rot. Bonds3

About 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

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 (PubChem CID 118861042) has the molecular formula C48H36N2O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118861042
Molecular FormulaC48H36N2O2
Molecular Weight672.83 g/mol
Exact Mass672.28
IUPAC Name3-[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
SMILESCC12CC=CC=C1Oc1ccccc1-c1ccc(C3=CC=CCN3)cc1Oc1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c12
InChIInChI=1S/C48H36N2O2/c1-48-28-11-9-23-46(48)52-43-21-8-6-17-37(43)38-26-24-33(40-19-10-12-29-49-40)31-45(38)51-44-22-13-18-35(47(44)48)32-25-27-42-39(30-32)36-16-5-7-20-41(36)50(42)34-14-3-2-4-15-34/h2-27,30-31,49H,28-29H2,1H3
InChIKeyVVRCVOWHPSPEAM-UHFFFAOYSA-N
XLogP11.90
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4-yl]-9-phenylcarbazole
CID 118860801
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
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
4-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyridine
CID 118860622
4-[24-(1,2-dihydropyridin-4-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-9-phenylcarbazole
CID 118860701
4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
CID 118860869
4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
CID 118861080
8-[2-(1,2-dihydropyridin-6-yl)phenyl]-5-[3-[8-[2-(1,2-dihydropyridin-6-yl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indole
CID 118945751
3-(4-benzo[b]oxanthren-3-ylnaphthalen-1-yl)-9-phenylcarbazole
CID 126681371
21-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167138118
7-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 118861041
4-(24-dibenzothiophen-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl)-9-phenylcarbazole
CID 118860881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CC=CC=C1Oc1ccccc1-c1ccc(C3=CC=CCN3)cc1Oc1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c12.
What is the InChIKey of 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?
The InChIKey is VVRCVOWHPSPEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2/c1-48-28-11-9-23-46(48)52-43-21-8-6-17-37(43)38-26-24-33(40-19-10-12-29-49-40)31-45(38)51-44-22-13-18-35(47(44)48)32-25-27-42-39(30-32)36-16-5-7-20-41(36)50(42)34-14-3-2-4-15-34/h2-27,30-31,49H,28-29H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 672.83 g/mol, XLogP of 11.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118861042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).