3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole

C105H108N4O2 — CID 58435308

IUPAC3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc1C21c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2Oc2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C105H108N4O2/c1-97(2,3)61-25-41-85-73(49-61)74-50-62(98(4,5)6)26-42-86(74)106(85)69-33-37-81-93(57-69)110-94-58-70(107-87-43-27-63(99(7,8)9)51-75(87)76-52-64(100(10,11)12)28-44-88(76)107)34-38-82(94)105(81)83-39-35-71(108-89-45-29-65(101(13,14)15)53-77(89)78-54-66(102(16,17)18)30-46-90(78)108)59-95(83)111-96-60-72(36-40-84(96)105)109-91-47-31-67(103(19,20)21)55-79(91)80-56-68(104(22,23)24)32-48-92(80)109/h25-60H,1-24H3
InChIKeyLRMQUXJYVRDOLZ-UHFFFAOYSA-N
MW1458.04 g/mol
LogP29.05
Rot. Bonds4

About 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole

3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole (PubChem CID 58435308) has the molecular formula C105H108N4O2 and a molecular weight of 1458.04 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole
PubChem CID58435308
Molecular FormulaC105H108N4O2
Molecular Weight1458.04 g/mol
Exact Mass1456.85
IUPAC Name3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc1C21c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2Oc2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21
InChIInChI=1S/C105H108N4O2/c1-97(2,3)61-25-41-85-73(49-61)74-50-62(98(4,5)6)26-42-86(74)106(85)69-33-37-81-93(57-69)110-94-58-70(107-87-43-27-63(99(7,8)9)51-75(87)76-52-64(100(10,11)12)28-44-88(76)107)34-38-82(94)105(81)83-39-35-71(108-89-45-29-65(101(13,14)15)53-77(89)78-54-66(102(16,17)18)30-46-90(78)108)59-95(83)111-96-60-72(36-40-84(96)105)109-91-47-31-67(103(19,20)21)55-79(91)80-56-68(104(22,23)24)32-48-92(80)109/h25-60H,1-24H3
InChIKeyLRMQUXJYVRDOLZ-UHFFFAOYSA-N
XLogP29.05
TPSA38.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.04
LogP ≤ 529.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole (CID 58435308) is 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc1C21c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2Oc2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole?
The InChIKey is LRMQUXJYVRDOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H108N4O2/c1-97(2,3)61-25-41-85-73(49-61)74-50-62(98(4,5)6)26-42-86(74)106(85)69-33-37-81-93(57-69)110-94-58-70(107-87-43-27-63(99(7,8)9)51-75(87)76-52-64(100(10,11)12)28-44-88(76)107)34-38-82(94)105(81)83-39-35-71(108-89-45-29-65(101(13,14)15)53-77(89)78-54-66(102(16,17)18)30-46-90(78)108)59-95(83)111-96-60-72(36-40-84(96)105)109-91-47-31-67(103(19,20)21)55-79(91)80-56-68(104(22,23)24)32-48-92(80)109/h25-60H,1-24H3.
What are the key properties of 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole?
3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole has a molecular weight of 1458.04 g/mol, XLogP of 29.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[3',6,6'-tris(3,6-ditert-butylcarbazol-9-yl)-9,9'-spirobi[xanthene]-3-yl]carbazole is sourced from PubChem (CID 58435308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).