2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole

C48H34N2O2 — CID 118861107

IUPAC2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CCNC(c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3c(C4=CC5C(C=C4)c4ccccc4N5c4ccccc4)cccc32)=C1
InChIInChI=1S/C48H34N2O2/c1-2-13-33(14-3-1)50-42-21-7-4-15-35(42)36-26-24-31(29-43(36)50)34-16-12-19-40-47(34)52-45-23-9-6-18-38(45)48(40)37-17-5-8-22-44(37)51-46-30-32(25-27-39(46)48)41-20-10-11-28-49-41/h1-27,29-30,36,43,49H,28H2
InChIKeyYXAVNUOBRABHKF-UHFFFAOYSA-N
MW670.81 g/mol
LogP11.04
Rot. Bonds3

About 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole

2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 118861107) has the molecular formula C48H34N2O2 and a molecular weight of 670.81 g/mol. Its IUPAC name is 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID118861107
Molecular FormulaC48H34N2O2
Molecular Weight670.81 g/mol
Exact Mass670.26
IUPAC Name2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
SMILESC1=CCNC(c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3c(C4=CC5C(C=C4)c4ccccc4N5c4ccccc4)cccc32)=C1
InChIInChI=1S/C48H34N2O2/c1-2-13-33(14-3-1)50-42-21-7-4-15-35(42)36-26-24-31(29-43(36)50)34-16-12-19-40-47(34)52-45-23-9-6-18-38(45)48(40)37-17-5-8-22-44(37)51-46-30-32(25-27-39(46)48)41-20-10-11-28-49-41/h1-27,29-30,36,43,49H,28H2
InChIKeyYXAVNUOBRABHKF-UHFFFAOYSA-N
XLogP11.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4-yl]-9-phenylcarbazole
CID 118860801
4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]pyridine
CID 118861117
7-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 118861041
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-1,2-dihydropyridine
CID 118860933
6-(1,2-dihydropyridin-6-yl)-4-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,2-dihydropyrimidine
CID 155443070
4-(1,2-dihydropyridin-6-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389212
9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole
CID 118861206
(2Z,4Z)-6-methylidene-1-phenyl-7-(7'-phenyl-9,9'-spirobi[xanthene]-4'-yl)-1-benzazocine
CID 118860537
2,4'-diphenyl-9,9'-spirobi[xanthene];3,4'-diphenyl-9,9'-spirobi[xanthene];4,4'-diphenyl-9,9'-spirobi[xanthene]
CID 161440749
9-phenyl-4-(3-phenyl-9,9'-spirobi[xanthene]-4'-yl)carbazole
CID 118698170
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
2-[3'-(1,2-dihydropyridin-6-yl)spiro[1,2,3,4,5,10a-hexahydrothioxanthene-9,9'-4a,9a-dihydrothioxanthene]-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139539602

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole (CID 118861107) is 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole is C1=CCNC(c2ccc3c(c2)Oc2ccccc2C32c3ccccc3Oc3c(C4=CC5C(C=C4)c4ccccc4N5c4ccccc4)cccc32)=C1.
What is the InChIKey of 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is YXAVNUOBRABHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O2/c1-2-13-33(14-3-1)50-42-21-7-4-15-35(42)36-26-24-31(29-43(36)50)34-16-12-19-40-47(34)52-45-23-9-6-18-38(45)48(40)37-17-5-8-22-44(37)51-46-30-32(25-27-39(46)48)41-20-10-11-28-49-41/h1-27,29-30,36,43,49H,28H2.
What are the key properties of 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole?
2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 670.81 g/mol, XLogP of 11.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 118861107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).