3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole

C75H86N2O6 — CID 21030331

IUPAC3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole
SMILESCOCOc1c(-c2ccccc2OC(C)CC(C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2OCOC)cc(C)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C75H86N2O6/c1-46-35-60(70(80-44-78-17)66(37-46)76-62-31-27-50(72(5,6)7)40-56(62)57-41-51(73(8,9)10)28-32-63(57)76)54-23-19-21-25-68(54)82-48(3)39-49(4)83-69-26-22-20-24-55(69)61-36-47(2)38-67(71(61)81-45-79-18)77-64-33-29-52(74(11,12)13)42-58(64)59-43-53(75(14,15)16)30-34-65(59)77/h19-38,40-43,48-49H,39,44-45H2,1-18H3
InChIKeyKBBWSJKEDDTSIG-UHFFFAOYSA-N
MW1111.52 g/mol
LogP19.61
Rot. Bonds16

About 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole

3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole (PubChem CID 21030331) has the molecular formula C75H86N2O6 and a molecular weight of 1111.52 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole
PubChem CID21030331
Molecular FormulaC75H86N2O6
Molecular Weight1111.52 g/mol
Exact Mass1110.65
IUPAC Name3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole
SMILESCOCOc1c(-c2ccccc2OC(C)CC(C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2OCOC)cc(C)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C75H86N2O6/c1-46-35-60(70(80-44-78-17)66(37-46)76-62-31-27-50(72(5,6)7)40-56(62)57-41-51(73(8,9)10)28-32-63(57)76)54-23-19-21-25-68(54)82-48(3)39-49(4)83-69-26-22-20-24-55(69)61-36-47(2)38-67(71(61)81-45-79-18)77-64-33-29-52(74(11,12)13)42-58(64)59-43-53(75(14,15)16)30-34-65(59)77/h19-38,40-43,48-49H,39,44-45H2,1-18H3
InChIKeyKBBWSJKEDDTSIG-UHFFFAOYSA-N
XLogP19.61
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.52
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole (CID 21030331) is 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole is COCOc1c(-c2ccccc2OC(C)CC(C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2OCOC)cc(C)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole?
The InChIKey is KBBWSJKEDDTSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H86N2O6/c1-46-35-60(70(80-44-78-17)66(37-46)76-62-31-27-50(72(5,6)7)40-56(62)57-41-51(73(8,9)10)28-32-63(57)76)54-23-19-21-25-68(54)82-48(3)39-49(4)83-69-26-22-20-24-55(69)61-36-47(2)38-67(71(61)81-45-79-18)77-64-33-29-52(74(11,12)13)42-58(64)59-43-53(75(14,15)16)30-34-65(59)77/h19-38,40-43,48-49H,39,44-45H2,1-18H3.
What are the key properties of 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole?
3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole has a molecular weight of 1111.52 g/mol, XLogP of 19.61, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[3-[2-[4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yloxy]phenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole is sourced from PubChem (CID 21030331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).