(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene

C49H51N — CID 175635688

IUPAC(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene
SMILESC1=CCCC(C2=CC=CC(C3=CC(N4C5=C(C6C=CC=CC64)C4C6=C(C=CCC6)[C@@H](C6CC=CC7=C6C=CCC7)CCC4C=C5)=CCC3)C2)=C1
InChIInChI=1S/C49H51N/c1-2-13-33(14-3-1)36-17-10-18-37(31-36)38-19-11-20-39(32-38)50-46-26-9-8-24-45(46)49-47(50)30-28-35-27-29-43(42-22-6-7-23-44(42)48(35)49)41-25-12-16-34-15-4-5-21-40(34)41/h1-2,5-6,8-10,12-13,16-18,20-22,24,26,28,30,32,35,37,41,43,45-46,48H,3-4,7,11,14-15,19,23,25,27,29,31H2/t35?,37?,41?,43-,45?,46?,48?/m1/s1
InChIKeyWGMDQKJYOLIASV-LOUNBWHTSA-N
MW653.95 g/mol
LogP12.13
Rot. Bonds4

About (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene

(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene (PubChem CID 175635688) has the molecular formula C49H51N and a molecular weight of 653.95 g/mol. Its IUPAC name is (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene.

Molecular Properties

Compound Name(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene
PubChem CID175635688
Molecular FormulaC49H51N
Molecular Weight653.95 g/mol
Exact Mass653.40
IUPAC Name(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene
SMILESC1=CCCC(C2=CC=CC(C3=CC(N4C5=C(C6C=CC=CC64)C4C6=C(C=CCC6)[C@@H](C6CC=CC7=C6C=CCC7)CCC4C=C5)=CCC3)C2)=C1
InChIInChI=1S/C49H51N/c1-2-13-33(14-3-1)36-17-10-18-37(31-36)38-19-11-20-39(32-38)50-46-26-9-8-24-45(46)49-47(50)30-28-35-27-29-43(42-22-6-7-23-44(42)48(35)49)41-25-12-16-34-15-4-5-21-40(34)41/h1-2,5-6,8-10,12-13,16-18,20-22,24,26,28,30,32,35,37,41,43,45-46,48H,3-4,7,11,14-15,19,23,25,27,29,31H2/t35?,37?,41?,43-,45?,46?,48?/m1/s1
InChIKeyWGMDQKJYOLIASV-LOUNBWHTSA-N
XLogP12.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene with MolForge

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Related Compounds

7,8,9,9a-tetrahydro-4H-cyclopenta[b]naphthalene
CID 173020281
7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene
CID 123230629
9-[5-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-(4-cyclohexa-1,3-dien-1-yl-1,2,3,5,6,8a-hexahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-3,4,4a,5,6,9a-hexahydrocarbazole
CID 130349578
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
CID 138625926
1-methyl-1,2,5,6-tetrahydronaphthalene
CID 90700254
1,2,5,5a-tetrahydroacenaphthylene
CID 143575355
9-[2-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-3,4,4b,8a-tetrahydrocarbazole
CID 146428839
7-[3-[9-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,4b,8a-tetrahydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 138613805
1-[(1S)-cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
CID 153393902
[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane
CID 163916476
5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine
CID 88530134
5-[5-[2-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-6-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163887089

Frequently Asked Questions

What is the IUPAC name of (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene?
The IUPAC name of (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene (CID 175635688) is (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene.
What is the SMILES notation for (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene?
The canonical SMILES for (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene is C1=CCCC(C2=CC=CC(C3=CC(N4C5=C(C6C=CC=CC64)C4C6=C(C=CCC6)[C@@H](C6CC=CC7=C6C=CCC7)CCC4C=C5)=CCC3)C2)=C1.
What is the InChIKey of (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene?
The InChIKey is WGMDQKJYOLIASV-LOUNBWHTSA-N. The full InChI is InChI=1S/C49H51N/c1-2-13-33(14-3-1)36-17-10-18-37(31-36)38-19-11-20-39(32-38)50-46-26-9-8-24-45(46)49-47(50)30-28-35-27-29-43(42-22-6-7-23-44(42)48(35)49)41-25-12-16-34-15-4-5-21-40(34)41/h1-2,5-6,8-10,12-13,16-18,20-22,24,26,28,30,32,35,37,41,43,45-46,48H,3-4,7,11,14-15,19,23,25,27,29,31H2/t35?,37?,41?,43-,45?,46?,48?/m1/s1.
What are the key properties of (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene?
(16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene has a molecular weight of 653.95 g/mol, XLogP of 12.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-9-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-16-(1,2,5,6-tetrahydronaphthalen-1-yl)-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-2(10),4,6,11,17(22),18-hexaene is sourced from PubChem (CID 175635688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).