9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole

C49H32N2O2 — CID 163901342

IUPAC9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4ccc(-n5c6ccccc6c6ccccc65)cc43)C2C=C1
InChIInChI=1S/C49H32N2O2/c1-7-19-41-33(13-1)34-14-2-8-20-42(34)50(41)31-26-28-47-40(29-31)49(37-17-5-11-23-45(37)52-47)38-18-6-12-24-46(38)53-48-30-32(25-27-39(48)49)51-43-21-9-3-15-35(43)36-16-4-10-22-44(36)51/h1-30,35,43H
InChIKeyQKDLMJPLBPVFEL-UHFFFAOYSA-N
MW680.81 g/mol
LogP12.11
Rot. Bonds2

About 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole

9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole (PubChem CID 163901342) has the molecular formula C49H32N2O2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole.

Molecular Properties

Compound Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole
PubChem CID163901342
Molecular FormulaC49H32N2O2
Molecular Weight680.81 g/mol
Exact Mass680.25
IUPAC Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4ccc(-n5c6ccccc6c6ccccc65)cc43)C2C=C1
InChIInChI=1S/C49H32N2O2/c1-7-19-41-33(13-1)34-14-2-8-20-42(34)50(41)31-26-28-47-40(29-31)49(37-17-5-11-23-45(37)52-47)38-18-6-12-24-46(38)53-48-30-32(25-27-39(48)49)51-43-21-9-3-15-35(43)36-16-4-10-22-44(36)51/h1-30,35,43H
InChIKeyQKDLMJPLBPVFEL-UHFFFAOYSA-N
XLogP12.11
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11,15,17,19-octaene]
CID 145313991
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955
9-[18-[[18-(4a,9a-dihydrocarbazol-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]sulfanyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl]carbazole
CID 67953610
9-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-1-yl]carbazole
CID 166928424
2'-carbazol-9-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654397
9-[6-[3-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163719008
9-[4-[[3-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]methyl]-5-[(4-carbazol-9-ylphenyl)methyl]phenyl]methyl]phenyl]carbazole
CID 70971569
10'-phenyl-10-(9-phenylcarbazol-3-yl)spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine]
CID 134351848
9-[4-[[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-phenylphosphoryl]phenyl]carbazole
CID 139471437
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
CID 129145906
3'-carbazol-9-yl-6'-(3-phenoxazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655393

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole?
The IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole (CID 163901342) is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole.
What is the SMILES notation for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole?
The canonical SMILES for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole is C1=CC2c3ccccc3N(c3ccc4c(c3)Oc3ccccc3C43c4ccccc4Oc4ccc(-n5c6ccccc6c6ccccc65)cc43)C2C=C1.
What is the InChIKey of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole?
The InChIKey is QKDLMJPLBPVFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O2/c1-7-19-41-33(13-1)34-14-2-8-20-42(34)50(41)31-26-28-47-40(29-31)49(37-17-5-11-23-45(37)52-47)38-18-6-12-24-46(38)53-48-30-32(25-27-39(48)49)51-43-21-9-3-15-35(43)36-16-4-10-22-44(36)51/h1-30,35,43H.
What are the key properties of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole?
9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole has a molecular weight of 680.81 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-9,9'-spirobi[xanthene]-2'-yl]carbazole is sourced from PubChem (CID 163901342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).