N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine

C56H38N2S2 — CID 175613439

IUPACN-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c(cc3-c3ccc5nc(-c6ccccc6)sc5c3)sc3c5ccccc5ccc43)cc21
InChIInChI=1S/C56H38N2S2/c1-56(2)48-20-12-11-19-43(48)44-29-27-41(32-49(44)56)58(40-25-21-36(22-26-40)35-13-5-3-6-14-35)51-33-47-45-28-23-37-15-9-10-18-42(37)54(45)59-52(47)34-46(51)39-24-30-50-53(31-39)60-55(57-50)38-16-7-4-8-17-38/h3-34H,1-2H3
InChIKeyPHXJCBRZJOZWQD-UHFFFAOYSA-N
MW803.07 g/mol
LogP16.59
Rot. Bonds6

About N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine

N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 175613439) has the molecular formula C56H38N2S2 and a molecular weight of 803.07 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
PubChem CID175613439
Molecular FormulaC56H38N2S2
Molecular Weight803.07 g/mol
Exact Mass802.25
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c(cc3-c3ccc5nc(-c6ccccc6)sc5c3)sc3c5ccccc5ccc43)cc21
InChIInChI=1S/C56H38N2S2/c1-56(2)48-20-12-11-19-43(48)44-29-27-41(32-49(44)56)58(40-25-21-36(22-26-40)35-13-5-3-6-14-35)51-33-47-45-28-23-37-15-9-10-18-42(37)54(45)59-52(47)34-46(51)39-24-30-50-53(31-39)60-55(57-50)38-16-7-4-8-17-38/h3-34H,1-2H3
InChIKeyPHXJCBRZJOZWQD-UHFFFAOYSA-N
XLogP16.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.07
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(9,9-dimethylfluoren-2-yl)-3-N-(3,5-diphenylphenyl)-5-[3-(3-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 122634341
9,9-dimethyl-N-[4-(2-phenylnaphtho[1,2-g][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 174294873
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)benzo[e][1,3]benzothiazol-8-amine
CID 155473988
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263739
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867
9,9-dimethyl-N-naphthalen-1-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]fluoren-2-amine
CID 129123964
N-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 135277767
N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine
CID 177294573
N-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 164724672
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934
9,9-dimethyl-N-(5-naphthalen-1-yl-2-phenylphenyl)-N-phenylfluoren-2-amine
CID 167234692

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine (CID 175613439) is N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c(cc3-c3ccc5nc(-c6ccccc6)sc5c3)sc3c5ccccc5ccc43)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is PHXJCBRZJOZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S2/c1-56(2)48-20-12-11-19-43(48)44-29-27-41(32-49(44)56)58(40-25-21-36(22-26-40)35-13-5-3-6-14-35)51-33-47-45-28-23-37-15-9-10-18-42(37)54(45)59-52(47)34-46(51)39-24-30-50-53(31-39)60-55(57-50)38-16-7-4-8-17-38/h3-34H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine?
N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 803.07 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 175613439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).