5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole

C49H39NO2 — CID 135159144

IUPAC5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CC2OC3C=C(C4=CCCC=C4)C=CC3C3(c4ccccc4Oc4cc(-c5cccc6c5C5C=CC=CC5N6c5ccccc5)ccc43)C2C=C1
InChIInChI=1S/C49H39NO2/c1-3-14-32(15-4-1)33-26-28-40-46(30-33)51-44-24-11-8-20-38(44)49(40)39-21-9-12-25-45(39)52-47-31-34(27-29-41(47)49)36-19-13-23-43-48(36)37-18-7-10-22-42(37)50(43)35-16-5-2-6-17-35/h2-3,5-31,37-38,40,42,44,46H,1,4H2
InChIKeyDNYCRIHAJFVBFT-UHFFFAOYSA-N
MW673.86 g/mol
LogP11.37
Rot. Bonds3

About 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole

5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 135159144) has the molecular formula C49H39NO2 and a molecular weight of 673.86 g/mol. Its IUPAC name is 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID135159144
Molecular FormulaC49H39NO2
Molecular Weight673.86 g/mol
Exact Mass673.30
IUPAC Name5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CC2OC3C=C(C4=CCCC=C4)C=CC3C3(c4ccccc4Oc4cc(-c5cccc6c5C5C=CC=CC5N6c5ccccc5)ccc43)C2C=C1
InChIInChI=1S/C49H39NO2/c1-3-14-32(15-4-1)33-26-28-40-46(30-33)51-44-24-11-8-20-38(44)49(40)39-21-9-12-25-45(39)52-47-31-34(27-29-41(47)49)36-19-13-23-43-48(36)37-18-7-10-22-42(37)50(43)35-16-5-2-6-17-35/h2-3,5-31,37-38,40,42,44,46H,1,4H2
InChIKeyDNYCRIHAJFVBFT-UHFFFAOYSA-N
XLogP11.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 118861107
5-(3'-cyclohexa-1,3-dien-1-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)-1,2,3,6-tetrahydropyridine
CID 135159194
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
10-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]-3,4-dihydrophenoxazine
CID 170424854
N-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[fluorene-9,9'-xanthene]-1'-amine
CID 167133887
2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
5-[8-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139342404
9-(1,2,4a,9b-tetrahydrodibenzothiophen-2-yl)-3-[2-(9-phenyl-4b,8a-dihydrocarbazol-4-yl)phenyl]carbazole
CID 138613795
3-(5,9-diphenyl-4a,9a-dihydrocarbazol-3-yl)-9-phenylcarbazole
CID 174244045
2,4-diphenyl-6-(3-spiro[4b,8a-dihydrofluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 174292900
9-phenyl-4-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)carbazole
CID 118698161
2-[5-(5a,9a-dihydrodibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4-(9-phenylcarbazol-3-yl)aniline
CID 121262021

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole (CID 135159144) is 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole is C1=CC2OC3C=C(C4=CCCC=C4)C=CC3C3(c4ccccc4Oc4cc(-c5cccc6c5C5C=CC=CC5N6c5ccccc5)ccc43)C2C=C1.
What is the InChIKey of 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is DNYCRIHAJFVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39NO2/c1-3-14-32(15-4-1)33-26-28-40-46(30-33)51-44-24-11-8-20-38(44)49(40)39-21-9-12-25-45(39)52-47-31-34(27-29-41(47)49)36-19-13-23-43-48(36)37-18-7-10-22-42(37)50(43)35-16-5-2-6-17-35/h2-3,5-31,37-38,40,42,44,46H,1,4H2.
What are the key properties of 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole?
5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 673.86 g/mol, XLogP of 11.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexa-1,5-dien-1-ylspiro[4a,8a,9a,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl)-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 135159144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).