9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene

C38H34 — CID 123796505

IUPAC9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
SMILESC1=CC=C(C2=CC3=C(C=CCC3)C3C=CC=CC23)C2C=CC=CC2C(C2=c3ccccc3=CCC2)=CC=C1
InChIInChI=1S/C38H34/c1-2-4-20-37(38-26-28-15-6-8-18-30(28)31-21-9-12-24-36(31)38)35-23-11-10-22-34(35)33(19-3-1)32-25-13-16-27-14-5-7-17-29(27)32/h1-5,7-12,14,16-24,26,31,34-36H,6,13,15,25H2
InChIKeyJRXKPWZRASMVPZ-UHFFFAOYSA-N
MW490.69 g/mol
LogP7.69
Rot. Bonds2

About 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene

9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene (PubChem CID 123796505) has the molecular formula C38H34 and a molecular weight of 490.69 g/mol. Its IUPAC name is 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene.

Molecular Properties

Compound Name9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
PubChem CID123796505
Molecular FormulaC38H34
Molecular Weight490.69 g/mol
Exact Mass490.27
IUPAC Name9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
SMILESC1=CC=C(C2=CC3=C(C=CCC3)C3C=CC=CC23)C2C=CC=CC2C(C2=c3ccccc3=CCC2)=CC=C1
InChIInChI=1S/C38H34/c1-2-4-20-37(38-26-28-15-6-8-18-30(28)31-21-9-12-24-36(31)38)35-23-11-10-22-34(35)33(19-3-1)32-25-13-16-27-14-5-7-17-29(27)32/h1-5,7-12,14,16-24,26,31,34-36H,6,13,15,25H2
InChIKeyJRXKPWZRASMVPZ-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(1,2,4b,8a-tetrahydrophenanthren-9-yl)-4a,9a-dihydroanthracene
CID 123735519
9-[6-(4a,8a-dihydronaphthalen-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-10-[6-(2,3-dihydronaphthalen-1-yl)-7,8-dihydronaphthalen-2-yl]-4a,9a-dihydroanthracene
CID 123809093
7,12-di(cyclohexa-1,3-dien-1-yl)-3,4,6a,12a-tetrahydrobenzo[a]anthracene
CID 123230629
9-(3,4-dihydronaphthalen-2-yl)-10-(3,4,7,8-tetrahydronaphthalen-2-yl)-4a,9a-dihydroanthracene
CID 168834157
3-(2-bromophenyl)-1,2,3,4,4b,8a,11,12-octahydrotriphenylene
CID 145276737
29-methyl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123988637
29-cyclohexa-1,5-dien-1-yl-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123910999
2,3-dihydronaphthalen-1-ol;methane
CID 145444445
10-methyl-1,2,4b,8a-tetrahydrotriphenylene
CID 123827251
13-(7,8-dihydronaphthalen-1-yl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4,6,8,10(15),11,16(34),17,19,21,23,26(31),27-tetradecaene
CID 123750706
(5Z,7Z,9Z,11Z)-5-(4a,8a-dihydronaphthalen-1-yl)-12-[(1Z,3Z,5Z,7Z)-8-[(1Z,3Z,5Z,7E)-cyclodeca-1,3,5,7-tetraen-1-yl]cyclodeca-1,3,5,7-tetraen-1-yl]-4a,12a-dihydrobenzo[10]annulene
CID 140729256
8-(10-phenyl-4a,9a-dihydroanthracen-9-yl)-3,4,5a,6-tetrahydrodibenzothiophene
CID 88561783

Frequently Asked Questions

What is the IUPAC name of 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene?
The IUPAC name of 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene (CID 123796505) is 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene.
What is the SMILES notation for 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene?
The canonical SMILES for 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene is C1=CC=C(C2=CC3=C(C=CCC3)C3C=CC=CC23)C2C=CC=CC2C(C2=c3ccccc3=CCC2)=CC=C1.
What is the InChIKey of 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene?
The InChIKey is JRXKPWZRASMVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34/c1-2-4-20-37(38-26-28-15-6-8-18-30(28)31-21-9-12-24-36(31)38)35-23-11-10-22-34(35)33(19-3-1)32-25-13-16-27-14-5-7-17-29(27)32/h1-5,7-12,14,16-24,26,31,34-36H,6,13,15,25H2.
What are the key properties of 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene?
9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene has a molecular weight of 490.69 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene is sourced from PubChem (CID 123796505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).