7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine

C57H36F2N4S — CID 170266724

IUPAC7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine
SMILESFc1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(ccc4cc(N(c5ccc(F)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C57H36F2N4S/c58-40-18-24-44(25-19-40)61(43-22-16-37(17-23-43)57-60-53-11-5-7-13-56(53)64-57)46-28-31-49-38(34-46)14-15-39-35-47(29-32-50(39)49)62(45-26-20-41(59)21-27-45)48-30-33-55-52(36-48)51-10-4-6-12-54(51)63(55)42-8-2-1-3-9-42/h1-36H
InChIKeyMQHNODKNMGHFQG-UHFFFAOYSA-N
MW847.01 g/mol
LogP16.58
Rot. Bonds8

About 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine

7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine (PubChem CID 170266724) has the molecular formula C57H36F2N4S and a molecular weight of 847.01 g/mol. Its IUPAC name is 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine.

Molecular Properties

Compound Name7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine
PubChem CID170266724
Molecular FormulaC57H36F2N4S
Molecular Weight847.01 g/mol
Exact Mass846.26
IUPAC Name7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine
SMILESFc1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(ccc4cc(N(c5ccc(F)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C57H36F2N4S/c58-40-18-24-44(25-19-40)61(43-22-16-37(17-23-43)57-60-53-11-5-7-13-56(53)64-57)46-28-31-49-38(34-46)14-15-39-35-47(29-32-50(39)49)62(45-26-20-41(59)21-27-45)48-30-33-55-52(36-48)51-10-4-6-12-54(51)63(55)42-8-2-1-3-9-42/h1-36H
InChIKeyMQHNODKNMGHFQG-UHFFFAOYSA-N
XLogP16.58
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(9-phenylcarbazol-3-yl)-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 170267406
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 58983384
7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7-N,17-N-bis(4-carbazol-9-ylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
CID 162483420
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
9-(4-fluorophenyl)-N-[4-[4-[4-(4-fluorophenyl)-N-[9-(4-fluorophenyl)carbazol-3-yl]anilino]phenyl]phenyl]-N-[4-(4-fluorophenyl)phenyl]carbazol-3-amine
CID 59844874
9-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-6-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 171455896
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733
6-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-2-yl)carbazol-2-amine
CID 138549150
N-dibenzofuran-2-yl-N-(4-naphtho[1,2-g][1,3]benzothiazol-2-ylphenyl)-9-phenylcarbazol-3-amine
CID 174294964
9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 129123899
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(9-phenylcarbazol-3-yl)naphtho[1,2-g][1,3]benzothiazol-8-amine
CID 174294709

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine?
The IUPAC name of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine (CID 170266724) is 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine.
What is the SMILES notation for 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine?
The canonical SMILES for 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine is Fc1ccc(N(c2ccc(-c3nc4ccccc4s3)cc2)c2ccc3c(ccc4cc(N(c5ccc(F)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine?
The InChIKey is MQHNODKNMGHFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F2N4S/c58-40-18-24-44(25-19-40)61(43-22-16-37(17-23-43)57-60-53-11-5-7-13-56(53)64-57)46-28-31-49-38(34-46)14-15-39-35-47(29-32-50(39)49)62(45-26-20-41(59)21-27-45)48-30-33-55-52(36-48)51-10-4-6-12-54(51)63(55)42-8-2-1-3-9-42/h1-36H.
What are the key properties of 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine?
7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine has a molecular weight of 847.01 g/mol, XLogP of 16.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-bis(4-fluorophenyl)-2-N-(9-phenylcarbazol-3-yl)phenanthrene-2,7-diamine is sourced from PubChem (CID 170266724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).