N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine

C102H70N2S — CID 177287540

IUPACN-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine
SMILESCc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccc6c(c5)sc5ccccc56)cc4)c(C)c3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C)ccc3-4)ccc1-2
InChIInChI=1S/C102H70N2S/c1-65-40-51-83-85-54-47-76(62-96(85)100(94(83)58-65,69-24-8-4-9-25-69)70-26-10-5-11-27-70)104(77-48-55-86-84-52-41-66(2)59-95(84)101(97(86)63-77,71-28-12-6-13-29-71)72-30-14-7-15-31-72)74-46-53-79(67(3)60-74)68-42-44-73(45-43-68)103(78-49-56-88-87-35-19-23-39-98(87)105-99(88)64-78)75-50-57-93-89(61-75)82-34-18-22-38-92(82)102(93)90-36-20-16-32-80(90)81-33-17-21-37-91(81)102/h4-64H,1-3H3
InChIKeyOSPDBZHAZQIDBR-UHFFFAOYSA-N
MW1355.76 g/mol
LogP26.66
Rot. Bonds11

About N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine

N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine (PubChem CID 177287540) has the molecular formula C102H70N2S and a molecular weight of 1355.76 g/mol. Its IUPAC name is N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine
PubChem CID177287540
Molecular FormulaC102H70N2S
Molecular Weight1355.76 g/mol
Exact Mass1354.53
IUPAC NameN-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine
SMILESCc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccc6c(c5)sc5ccccc56)cc4)c(C)c3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C)ccc3-4)ccc1-2
InChIInChI=1S/C102H70N2S/c1-65-40-51-83-85-54-47-76(62-96(85)100(94(83)58-65,69-24-8-4-9-25-69)70-26-10-5-11-27-70)104(77-48-55-86-84-52-41-66(2)59-95(84)101(97(86)63-77,71-28-12-6-13-29-71)72-30-14-7-15-31-72)74-46-53-79(67(3)60-74)68-42-44-73(45-43-68)103(78-49-56-88-87-35-19-23-39-98(87)105-99(88)64-78)75-50-57-93-89(61-75)82-34-18-22-38-92(82)102(93)90-36-20-16-32-80(90)81-33-17-21-37-91(81)102/h4-64H,1-3H3
InChIKeyOSPDBZHAZQIDBR-UHFFFAOYSA-N
XLogP26.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.76
LogP ≤ 526.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine with MolForge

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Related Compounds

N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177287675
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)dibenzothiophen-2-amine
CID 121423623
9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-3-yl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 177067075
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(9,9-diphenylfluoren-2-yl)dibenzothiophen-3-amine
CID 167322834
N-(9,9-diphenylfluoren-3-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine
CID 121381708
N-(9,9-diphenylfluoren-2-yl)-N-phenyldibenzothiophen-2-amine
CID 118298288
N-(9,9-diphenylfluoren-2-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine
CID 121381480
N-(4-dibenzothiophen-3-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839988
N-[9,9-dimethyl-7-(9-phenylfluoren-9-yl)fluoren-2-yl]-N-phenyldibenzothiophen-3-amine
CID 140919886
N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 177287726

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine (CID 177287540) is N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine is Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c5ccc6c(c5)sc5ccccc56)cc4)c(C)c3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(C)ccc3-4)ccc1-2.
What is the InChIKey of N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine?
The InChIKey is OSPDBZHAZQIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H70N2S/c1-65-40-51-83-85-54-47-76(62-96(85)100(94(83)58-65,69-24-8-4-9-25-69)70-26-10-5-11-27-70)104(77-48-55-86-84-52-41-66(2)59-95(84)101(97(86)63-77,71-28-12-6-13-29-71)72-30-14-7-15-31-72)74-46-53-79(67(3)60-74)68-42-44-73(45-43-68)103(78-49-56-88-87-35-19-23-39-98(87)105-99(88)64-78)75-50-57-93-89(61-75)82-34-18-22-38-92(82)102(93)90-36-20-16-32-80(90)81-33-17-21-37-91(81)102/h4-64H,1-3H3.
What are the key properties of N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine?
N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine has a molecular weight of 1355.76 g/mol, XLogP of 26.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 177287540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).