N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine

C72H45NOS — CID 138477727

IUPACN-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)-c4cc6ccccc6cc4C54c5ccccc5Sc5ccccc54)c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)cc2)cc1
InChIInChI=1S/C72H45NOS/c1-2-16-46(17-3-1)47-30-32-48(33-31-47)49-34-36-52(37-35-49)73(54-38-40-56-55-20-6-7-21-59(55)71(66(56)45-54)61-22-8-12-26-67(61)74-68-27-13-9-23-62(68)71)53-39-41-60-58(44-53)57-42-50-18-4-5-19-51(50)43-65(57)72(60)63-24-10-14-28-69(63)75-70-29-15-11-25-64(70)72/h1-45H
InChIKeySBTCGKSHLJNZDF-UHFFFAOYSA-N
MW972.23 g/mol
LogP18.94
Rot. Bonds5

About N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine

N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine (PubChem CID 138477727) has the molecular formula C72H45NOS and a molecular weight of 972.23 g/mol. Its IUPAC name is N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine.

Molecular Properties

Compound NameN-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
PubChem CID138477727
Molecular FormulaC72H45NOS
Molecular Weight972.23 g/mol
Exact Mass971.32
IUPAC NameN-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)-c4cc6ccccc6cc4C54c5ccccc5Sc5ccccc54)c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)cc2)cc1
InChIInChI=1S/C72H45NOS/c1-2-16-46(17-3-1)47-30-32-48(33-31-47)49-34-36-52(37-35-49)73(54-38-40-56-55-20-6-7-21-59(55)71(66(56)45-54)61-22-8-12-26-67(61)74-68-27-13-9-23-62(68)71)53-39-41-60-58(44-53)57-42-50-18-4-5-19-51(50)43-65(57)72(60)63-24-10-14-28-69(63)75-70-29-15-11-25-64(70)72/h1-45H
InChIKeySBTCGKSHLJNZDF-UHFFFAOYSA-N
XLogP18.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.23
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-7-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477388
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[benzo[b]fluorene-11,9'-xanthene]-4-amine
CID 159393114
N-[4-(3,5-diphenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-yl-3'-[3-[3-[4-[spiro[fluorene-9,9'-thioxanthene]-3-yl(spiro[fluorene-9,9'-xanthene]-2-yl)amino]phenyl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477200
N-(6-phenylnaphthalen-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476078
N-(3-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476091
N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476077
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-ylspiro[fluorene-9,9'-xanthene]-2'-amine
CID 164707025
N-(4-phenylphenyl)-N-spiro[benzo[b]fluorene-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130462533
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477229
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477662
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475877
N-(4-phenylnaphthalen-1-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476060

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?
The IUPAC name of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine (CID 138477727) is N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine.
What is the SMILES notation for N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?
The canonical SMILES for N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)-c4cc6ccccc6cc4C54c5ccccc5Sc5ccccc54)c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)cc2)cc1.
What is the InChIKey of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?
The InChIKey is SBTCGKSHLJNZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45NOS/c1-2-16-46(17-3-1)47-30-32-48(33-31-47)49-34-36-52(37-35-49)73(54-38-40-56-55-20-6-7-21-59(55)71(66(56)45-54)61-22-8-12-26-67(61)74-68-27-13-9-23-62(68)71)53-39-41-60-58(44-53)57-42-50-18-4-5-19-51(50)43-65(57)72(60)63-24-10-14-28-69(63)75-70-29-15-11-25-64(70)72/h1-45H.
What are the key properties of N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine has a molecular weight of 972.23 g/mol, XLogP of 18.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine is sourced from PubChem (CID 138477727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).