2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

C112H72N4 — CID 167041702

IUPAC2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)ccc4n(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5cccc(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccc7c(c6)c6cc(-c9ccccc9)ccc6n7-c6ccccc6)C6(c7ccccc7-c7ccccc76)c6ccccc6-8)c5)c4)c3cc21
InChIInChI=1S/C112H72N4/c1-111(2)97-41-19-15-39-85(97)87-65-95-91-61-77(71-29-11-5-12-30-71)47-53-105(91)115(109(95)67-101(87)111)81-50-56-108-94(64-81)90-60-76(70-27-9-4-10-28-70)46-52-104(90)114(108)80-36-24-33-74(58-80)72-31-23-32-73(57-72)78-48-54-106-92(62-78)96-66-88-86-40-18-22-44-100(86)112(98-42-20-16-37-83(98)84-38-17-21-43-99(84)112)102(88)68-110(96)116(106)82-49-55-107-93(63-82)89-59-75(69-25-7-3-8-26-69)45-51-103(89)113(107)79-34-13-6-14-35-79/h3-68H,1-2H3
InChIKeyIHZLKEFEXSWOSL-UHFFFAOYSA-N
MW1473.84 g/mol
LogP29.06
Rot. Bonds9

About 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]

2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (PubChem CID 167041702) has the molecular formula C112H72N4 and a molecular weight of 1473.84 g/mol. Its IUPAC name is 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole].

Molecular Properties

Compound Name2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
PubChem CID167041702
Molecular FormulaC112H72N4
Molecular Weight1473.84 g/mol
Exact Mass1472.58
IUPAC Name2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)ccc4n(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5cccc(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccc7c(c6)c6cc(-c9ccccc9)ccc6n7-c6ccccc6)C6(c7ccccc7-c7ccccc76)c6ccccc6-8)c5)c4)c3cc21
InChIInChI=1S/C112H72N4/c1-111(2)97-41-19-15-39-85(97)87-65-95-91-61-77(71-29-11-5-12-30-71)47-53-105(91)115(109(95)67-101(87)111)81-50-56-108-94(64-81)90-60-76(70-27-9-4-10-28-70)46-52-104(90)114(108)80-36-24-33-74(58-80)72-31-23-32-73(57-72)78-48-54-106-92(62-78)96-66-88-86-40-18-22-44-100(86)112(98-42-20-16-37-83(98)84-38-17-21-43-99(84)112)102(88)68-110(96)116(106)82-49-55-107-93(63-82)89-59-75(69-25-7-3-8-26-69)45-51-103(89)113(107)79-34-13-6-14-35-79/h3-68H,1-2H3
InChIKeyIHZLKEFEXSWOSL-UHFFFAOYSA-N
XLogP29.06
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms116
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.84
LogP ≤ 529.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The IUPAC name of 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] (CID 167041702) is 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole].
What is the SMILES notation for 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The canonical SMILES for 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)ccc4n(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5cccc(-c6ccc7c(c6)c6cc8c(cc6n7-c6ccc7c(c6)c6cc(-c9ccccc9)ccc6n7-c6ccccc6)C6(c7ccccc7-c7ccccc76)c6ccccc6-8)c5)c4)c3cc21.
What is the InChIKey of 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
The InChIKey is IHZLKEFEXSWOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H72N4/c1-111(2)97-41-19-15-39-85(97)87-65-95-91-61-77(71-29-11-5-12-30-71)47-53-105(91)115(109(95)67-101(87)111)81-50-56-108-94(64-81)90-60-76(70-27-9-4-10-28-70)46-52-104(90)114(108)80-36-24-33-74(58-80)72-31-23-32-73(57-72)78-48-54-106-92(62-78)96-66-88-86-40-18-22-44-100(86)112(98-42-20-16-37-83(98)84-38-17-21-43-99(84)112)102(88)68-110(96)116(106)82-49-55-107-93(63-82)89-59-75(69-25-7-3-8-26-69)45-51-103(89)113(107)79-34-13-6-14-35-79/h3-68H,1-2H3.
What are the key properties of 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]?
2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] has a molecular weight of 1473.84 g/mol, XLogP of 29.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole] is sourced from PubChem (CID 167041702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).