6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene

C50H48 — CID 123238972

IUPAC6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene
SMILESC1=CC2C(C3=CC=C(C4=CC=C5C=CCCC5C4)CC3)=CC3=c4ccccc4=C(C4=CC=C(C5=CC=C6C=CCCC6C5)CC4)CC3C2C=C1
InChIInChI=1S/C50H48/c1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42/h1-2,5-10,13-17,19,21-23,25,27-28,31,39-40,43,45,50H,3-4,11-12,18,20,24,26,29-30,32H2
InChIKeyYFFYVGBLKBKDGW-UHFFFAOYSA-N
MW648.93 g/mol
LogP11.04
Rot. Bonds4

About 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene

6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene (PubChem CID 123238972) has the molecular formula C50H48 and a molecular weight of 648.93 g/mol. Its IUPAC name is 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene.

Molecular Properties

Compound Name6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene
PubChem CID123238972
Molecular FormulaC50H48
Molecular Weight648.93 g/mol
Exact Mass648.38
IUPAC Name6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene
SMILESC1=CC2C(C3=CC=C(C4=CC=C5C=CCCC5C4)CC3)=CC3=c4ccccc4=C(C4=CC=C(C5=CC=C6C=CCCC6C5)CC4)CC3C2C=C1
InChIInChI=1S/C50H48/c1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42/h1-2,5-10,13-17,19,21-23,25,27-28,31,39-40,43,45,50H,3-4,11-12,18,20,24,26,29-30,32H2
InChIKeyYFFYVGBLKBKDGW-UHFFFAOYSA-N
XLogP11.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
CID 123757413
9-(4a,8a-dihydronaphthalen-1-yl)-10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracene
CID 123320771
9-[4-[4-(1,5,6,8b,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazole
CID 123149050
2-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2,8a,10a-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3-cyclohexa-2,4-dien-1-yl-4,5-dihydro-3H-1-benzazepine
CID 143913969
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
3-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]pyridine
CID 170044712
CID 123495975
CID 123495975
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-[12-(2,3-dihydronaphthalen-1-yl)-4a,12a-dihydrobenzo[10]annulen-5-yl]-1,2,4b,8a-tetrahydrophenanthrene
CID 123796505
3-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-8-methyl-9-naphthalen-2-yl-8,8a-dihydroanthracen-2-yl]-1-methyl-2H-pyridin-6-yl]-7,8-dihydroquinoline
CID 166905637
N-[4-[4-(1,2,8,8a-tetrahydronaphthalen-1-ylamino)phenyl]cyclohexa-1,3-dien-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-amine
CID 71125096

Frequently Asked Questions

What is the IUPAC name of 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene?
The IUPAC name of 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene (CID 123238972) is 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene.
What is the SMILES notation for 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene?
The canonical SMILES for 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene is C1=CC2C(C3=CC=C(C4=CC=C5C=CCCC5C4)CC3)=CC3=c4ccccc4=C(C4=CC=C(C5=CC=C6C=CCCC6C5)CC4)CC3C2C=C1.
What is the InChIKey of 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene?
The InChIKey is YFFYVGBLKBKDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48/c1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42/h1-2,5-10,13-17,19,21-23,25,27-28,31,39-40,43,45,50H,3-4,11-12,18,20,24,26,29-30,32H2.
What are the key properties of 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene?
6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene has a molecular weight of 648.93 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis[4-(1,7,8,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-4a,4b,5,12a-tetrahydrochrysene is sourced from PubChem (CID 123238972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).