4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole

C50H45NO2 — CID 134527338

IUPAC4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole
SMILESC1=CCCC(C2=CC=CC3OC4C=C(c5cccc6c5c5ccccc5n6-c5ccccc5)C=CC4C(C4C5CCCC=C5OC5C=CC=CC54)C23)=C1
InChIInChI=1S/C50H45NO2/c1-3-15-32(16-4-1)35-23-14-28-45-49(35)50(48-38-20-8-11-26-43(38)52-44-27-12-9-21-39(44)48)40-30-29-33(31-46(40)53-45)36-22-13-25-42-47(36)37-19-7-10-24-41(37)51(42)34-17-5-2-6-18-34/h1-3,5-8,10-11,13-15,17-20,22-31,38-40,43,45-46,48-50H,4,9,12,16,21H2
InChIKeyFVYPQUXPSFSTOY-UHFFFAOYSA-N
MW691.92 g/mol
LogP11.57
Rot. Bonds4

About 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole

4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole (PubChem CID 134527338) has the molecular formula C50H45NO2 and a molecular weight of 691.92 g/mol. Its IUPAC name is 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole
PubChem CID134527338
Molecular FormulaC50H45NO2
Molecular Weight691.92 g/mol
Exact Mass691.35
IUPAC Name4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole
SMILESC1=CCCC(C2=CC=CC3OC4C=C(c5cccc6c5c5ccccc5n6-c5ccccc5)C=CC4C(C4C5CCCC=C5OC5C=CC=CC54)C23)=C1
InChIInChI=1S/C50H45NO2/c1-3-15-32(16-4-1)35-23-14-28-45-49(35)50(48-38-20-8-11-26-43(38)52-44-27-12-9-21-39(44)48)40-30-29-33(31-46(40)53-45)36-22-13-25-42-47(36)37-19-7-10-24-41(37)51(42)34-17-5-2-6-18-34/h1-3,5-8,10-11,13-15,17-20,22-31,38-40,43,45-46,48-50H,4,9,12,16,21H2
InChIKeyFVYPQUXPSFSTOY-UHFFFAOYSA-N
XLogP11.57
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.92
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole with MolForge

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Related Compounds

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CID 166702950
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CID 139339392
3-cyclohexa-1,3-dien-1-yl-9-(2-dibenzofuran-4-yl-9-phenylcarbazol-4-yl)-6-phenylcarbazole
CID 163435129
10-phenyl-9-[4-(9-phenylcarbazol-4-yl)phenyl]-[1]benzofuro[3,2-b]indole
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CID 123327986
4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole
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CID 118488718
4-phenyl-9-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5a,9a-dihydrodibenzofuran-3-yl]carbazole
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N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
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4-phenyl-9-[2-[4-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazole
CID 166037163
12-[4-(4-cyclohexa-1,3-dien-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145212148

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole?
The IUPAC name of 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole (CID 134527338) is 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole is C1=CCCC(C2=CC=CC3OC4C=C(c5cccc6c5c5ccccc5n6-c5ccccc5)C=CC4C(C4C5CCCC=C5OC5C=CC=CC54)C23)=C1.
What is the InChIKey of 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole?
The InChIKey is FVYPQUXPSFSTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45NO2/c1-3-15-32(16-4-1)35-23-14-28-45-49(35)50(48-38-20-8-11-26-43(38)52-44-27-12-9-21-39(44)48)40-30-29-33(31-46(40)53-45)36-22-13-25-42-47(36)37-19-7-10-24-41(37)51(42)34-17-5-2-6-18-34/h1-3,5-8,10-11,13-15,17-20,22-31,38-40,43,45-46,48-50H,4,9,12,16,21H2.
What are the key properties of 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole?
4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole has a molecular weight of 691.92 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,3,8a,9,9a,10a-hexahydro-1H-xanthen-9-yl)-8-cyclohexa-1,3-dien-1-yl-8a,9,9a,10a-tetrahydro-4aH-xanthen-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 134527338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).