2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile

C45H29N3O2 — CID 126596614

IUPAC2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
SMILESCC1Cc2oc3ccc(-c4cccc(C#N)c4N4c5ccccc5C5C=CC=C[C@H]54)cc3c2-c2c1oc1ccc(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C45H29N3O2/c1-26-21-41-42(43-36-22-29(17-19-40(36)50-45(26)43)28-15-13-27(24-46)14-16-28)35-23-30(18-20-39(35)49-41)32-10-6-7-31(25-47)44(32)48-37-11-4-2-8-33(37)34-9-3-5-12-38(34)48/h2-20,22-23,26,33,37H,21H2,1H3/t26?,33?,37-/m1/s1
InChIKeyCHZHCBJPCVEZPS-UTCIOIHSSA-N
MW643.75 g/mol
LogP11.31
Rot. Bonds3

About 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile

2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile (PubChem CID 126596614) has the molecular formula C45H29N3O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
PubChem CID126596614
Molecular FormulaC45H29N3O2
Molecular Weight643.75 g/mol
Exact Mass643.23
IUPAC Name2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
SMILESCC1Cc2oc3ccc(-c4cccc(C#N)c4N4c5ccccc5C5C=CC=C[C@H]54)cc3c2-c2c1oc1ccc(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C45H29N3O2/c1-26-21-41-42(43-36-22-29(17-19-40(36)50-45(26)43)28-15-13-27(24-46)14-16-28)35-23-30(18-20-39(35)49-41)32-10-6-7-31(25-47)44(32)48-37-11-4-2-8-33(37)34-9-3-5-12-38(34)48/h2-20,22-23,26,33,37H,21H2,1H3/t26?,33?,37-/m1/s1
InChIKeyCHZHCBJPCVEZPS-UTCIOIHSSA-N
XLogP11.31
TPSA77.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile with MolForge

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Related Compounds

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CID 70956943
8-[4-dibenzofuran-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 170153049
8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile
CID 146354560
2-carbazol-9-yl-3-dibenzofuran-2-ylbenzonitrile;3-carbazol-9-yl-2-dibenzofuran-2-ylbenzonitrile;3-carbazol-9-yl-4-dibenzofuran-2-ylbenzonitrile;4-carbazol-9-yl-3-dibenzofuran-2-ylbenzonitrile
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2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
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9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775

Frequently Asked Questions

What is the IUPAC name of 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile?
The IUPAC name of 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile (CID 126596614) is 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile.
What is the SMILES notation for 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile?
The canonical SMILES for 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile is CC1Cc2oc3ccc(-c4cccc(C#N)c4N4c5ccccc5C5C=CC=C[C@H]54)cc3c2-c2c1oc1ccc(-c3ccc(C#N)cc3)cc21.
What is the InChIKey of 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile?
The InChIKey is CHZHCBJPCVEZPS-UTCIOIHSSA-N. The full InChI is InChI=1S/C45H29N3O2/c1-26-21-41-42(43-36-22-29(17-19-40(36)50-45(26)43)28-15-13-27(24-46)14-16-28)35-23-30(18-20-39(35)49-41)32-10-6-7-31(25-47)44(32)48-37-11-4-2-8-33(37)34-9-3-5-12-38(34)48/h2-20,22-23,26,33,37H,21H2,1H3/t26?,33?,37-/m1/s1.
What are the key properties of 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile?
2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile has a molecular weight of 643.75 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile is sourced from PubChem (CID 126596614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).