3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole

C49H45NO2 — CID 135159160

IUPAC3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole
SMILESC1=CCC2Oc3ccc(C4CCc5c(c6c(n5-c5ccccc5)CCC=C6)C4)cc3C3(C2=C1)C1=C(Oc2ccccc23)C(C2=CCCC=C2)CCC1
InChIInChI=1S/C49H45NO2/c1-3-14-32(15-4-1)36-19-13-22-41-48(36)52-46-25-12-9-21-40(46)49(41)39-20-8-11-24-45(39)51-47-29-27-34(31-42(47)49)33-26-28-44-38(30-33)37-18-7-10-23-43(37)50(44)35-16-5-2-6-17-35/h2-3,5-9,11-12,14-18,20-21,25,27,29,31,33,36,45H,1,4,10,13,19,22-24,26,28,30H2
InChIKeyKHTOCAHHCSPYEU-UHFFFAOYSA-N
MW679.90 g/mol
LogP11.37
Rot. Bonds3

About 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole

3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole (PubChem CID 135159160) has the molecular formula C49H45NO2 and a molecular weight of 679.90 g/mol. Its IUPAC name is 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole.

Molecular Properties

Compound Name3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole
PubChem CID135159160
Molecular FormulaC49H45NO2
Molecular Weight679.90 g/mol
Exact Mass679.35
IUPAC Name3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole
SMILESC1=CCC2Oc3ccc(C4CCc5c(c6c(n5-c5ccccc5)CCC=C6)C4)cc3C3(C2=C1)C1=C(Oc2ccccc23)C(C2=CCCC=C2)CCC1
InChIInChI=1S/C49H45NO2/c1-3-14-32(15-4-1)36-19-13-22-41-48(36)52-46-25-12-9-21-40(46)49(41)39-20-8-11-24-45(39)51-47-29-27-34(31-42(47)49)33-26-28-44-38(30-33)37-18-7-10-23-43(37)50(44)35-16-5-2-6-17-35/h2-3,5-9,11-12,14-18,20-21,25,27,29,31,33,36,45H,1,4,10,13,19,22-24,26,28,30H2
InChIKeyKHTOCAHHCSPYEU-UHFFFAOYSA-N
XLogP11.37
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.90
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-phenyl-5-[3'-(1,2,3,6-tetrahydropyridin-2-yl)spiro[5,10a-dihydroxanthene-9,9'-xanthene]-4-yl]-1,2-dihydrocarbazole
CID 139539875
7-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 118861041
2,4-diphenyl-6-[3-(2-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-2-ylphenyl)phenyl]-1,3,5-triazine
CID 146321854
5-(8'a-methyl-3-phenylspiro[4a,9a-dihydroxanthene-9,9'-8H-xanthene]-2'-yl)-9-cyclohexa-1,5-dien-1-yl-1,2,3,4,5,6-hexahydrocarbazole
CID 135159365
22-cyclohexa-1,5-dien-1-yl-14-phenyl-9,14,22-triazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),5,7,15(23),16(21),17-heptaene
CID 118203686
3-[6-(9-bromo-5a,6-dihydrodibenzofuran-2-yl)-9-phenyl-9,10-dihydrophenanthren-3-yl]-9-phenylcarbazole
CID 123277843
9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole
CID 175623925
14,22-diphenyl-9,14,22-triazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),5,7,15(23),16(21),17-heptaene
CID 118203367
2',7'-dicyclohexyl-N-phenyl-N-spiro[8,8a-dihydrofluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 174279417
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754
spiro[4,4a-dihydrofluorene-9,9'-xanthene]
CID 155576891
2-phenanthren-2-yl-4-phenyl-6-(2-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
CID 147483176

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole?
The IUPAC name of 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole (CID 135159160) is 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole.
What is the SMILES notation for 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole?
The canonical SMILES for 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole is C1=CCC2Oc3ccc(C4CCc5c(c6c(n5-c5ccccc5)CCC=C6)C4)cc3C3(C2=C1)C1=C(Oc2ccccc23)C(C2=CCCC=C2)CCC1.
What is the InChIKey of 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole?
The InChIKey is KHTOCAHHCSPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45NO2/c1-3-14-32(15-4-1)36-19-13-22-41-48(36)52-46-25-12-9-21-40(46)49(41)39-20-8-11-24-45(39)51-47-29-27-34(31-42(47)49)33-26-28-44-38(30-33)37-18-7-10-23-43(37)50(44)35-16-5-2-6-17-35/h2-3,5-9,11-12,14-18,20-21,25,27,29,31,33,36,45H,1,4,10,13,19,22-24,26,28,30H2.
What are the key properties of 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole?
3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole has a molecular weight of 679.90 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 3-(4-cyclohexa-1,5-dien-1-ylspiro[1,2,3,4-tetrahydroxanthene-9,9'-5,10a-dihydroxanthene]-2'-yl)-9-phenyl-1,2,3,4,7,8-hexahydrocarbazole is sourced from PubChem (CID 135159160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).