4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline

C177H111F3N12O — CID 161251495

IUPAC4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
SMILESCOc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)c4)c4ccc5ccccc5c4n3)c2)cc1.Cc1cc(-c2nc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C91H58N6O.C86H53F3N6/c1-98-66-50-47-57(48-51-66)59-24-18-25-60(53-59)91-92-89(76-52-49-58-23-8-9-30-67(58)90(76)93-91)61-54-64(96-79-41-16-12-33-74(79)87-70(37-21-45-83(87)96)68-35-19-43-81-85(68)72-31-10-14-39-77(72)94(81)62-26-4-2-5-27-62)56-65(55-61)97-80-42-17-13-34-75(80)88-71(38-22-46-84(88)97)69-36-20-44-82-86(69)73-32-11-15-40-78(73)95(82)63-28-6-3-7-29-63;1-52-46-54(48-56(47-52)86(87,88)89)83-70-45-44-53-22-8-9-27-61(53)84(70)91-85(90-83)55-49-59(94-73-38-16-12-30-68(73)81-64(34-20-42-77(81)94)62-32-18-40-75-79(62)66-28-10-14-36-71(66)92(75)57-23-4-2-5-24-57)51-60(50-55)95-74-39-17-13-31-69(74)82-65(35-21-43-78(82)95)63-33-19-41-76-80(63)67-29-11-15-37-72(67)93(76)58-25-6-3-7-26-58/h2-56H,1H3;2-51H,1H3
InChIKeyVBIHJRCPUHWBPA-UHFFFAOYSA-N
MW2478.91 g/mol
LogP46.68
Rot. Bonds18

About 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline

4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline (PubChem CID 161251495) has the molecular formula C177H111F3N12O and a molecular weight of 2478.91 g/mol. Its IUPAC name is 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline.

Molecular Properties

Compound Name4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
PubChem CID161251495
Molecular FormulaC177H111F3N12O
Molecular Weight2478.91 g/mol
Exact Mass2476.90
IUPAC Name4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
SMILESCOc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)c4)c4ccc5ccccc5c4n3)c2)cc1.Cc1cc(-c2nc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C91H58N6O.C86H53F3N6/c1-98-66-50-47-57(48-51-66)59-24-18-25-60(53-59)91-92-89(76-52-49-58-23-8-9-30-67(58)90(76)93-91)61-54-64(96-79-41-16-12-33-74(79)87-70(37-21-45-83(87)96)68-35-19-43-81-85(68)72-31-10-14-39-77(72)94(81)62-26-4-2-5-27-62)56-65(55-61)97-80-42-17-13-34-75(80)88-71(38-22-46-84(88)97)69-36-20-44-82-86(69)73-32-11-15-40-78(73)95(82)63-28-6-3-7-29-63;1-52-46-54(48-56(47-52)86(87,88)89)83-70-45-44-53-22-8-9-27-61(53)84(70)91-85(90-83)55-49-59(94-73-38-16-12-30-68(73)81-64(34-20-42-77(81)94)62-32-18-40-75-79(62)66-28-10-14-36-71(66)92(75)57-23-4-2-5-24-57)51-60(50-55)95-74-39-17-13-31-69(74)82-65(35-21-43-78(82)95)63-33-19-41-76-80(63)67-29-11-15-37-72(67)93(76)58-25-6-3-7-26-58/h2-56H,1H3;2-51H,1H3
InChIKeyVBIHJRCPUHWBPA-UHFFFAOYSA-N
XLogP46.68
TPSA100.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002478.91
LogP ≤ 546.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?
The IUPAC name of 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline (CID 161251495) is 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline.
What is the SMILES notation for 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?
The canonical SMILES for 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline is COc1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)cc(-n5c6ccccc6c6c(-c7cccc8c7c7ccccc7n8-c7ccccc7)cccc65)c4)c4ccc5ccccc5c4n3)c2)cc1.Cc1cc(-c2nc(-c3cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)cc(-n4c5ccccc5c5c(-c6cccc7c6c6ccccc6n7-c6ccccc6)cccc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?
The InChIKey is VBIHJRCPUHWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58N6O.C86H53F3N6/c1-98-66-50-47-57(48-51-66)59-24-18-25-60(53-59)91-92-89(76-52-49-58-23-8-9-30-67(58)90(76)93-91)61-54-64(96-79-41-16-12-33-74(79)87-70(37-21-45-83(87)96)68-35-19-43-81-85(68)72-31-10-14-39-77(72)94(81)62-26-4-2-5-27-62)56-65(55-61)97-80-42-17-13-34-75(80)88-71(38-22-46-84(88)97)69-36-20-44-82-86(69)73-32-11-15-40-78(73)95(82)63-28-6-3-7-29-63;1-52-46-54(48-56(47-52)86(87,88)89)83-70-45-44-53-22-8-9-27-61(53)84(70)91-85(90-83)55-49-59(94-73-38-16-12-30-68(73)81-64(34-20-42-77(81)94)62-32-18-40-75-79(62)66-28-10-14-36-71(66)92(75)57-23-4-2-5-24-57)51-60(50-55)95-74-39-17-13-31-69(74)82-65(35-21-43-78(82)95)63-33-19-41-76-80(63)67-29-11-15-37-72(67)93(76)58-25-6-3-7-26-58/h2-56H,1H3;2-51H,1H3.
What are the key properties of 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?
4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline has a molecular weight of 2478.91 g/mol, XLogP of 46.68, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 161251495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).