2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine

C55H35N3O2S — CID 118441925

IUPAC2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4nc(-c5ccc(-n6c7ccccc7c7ccc8c(c76)Oc6ccccc6O8)cc5)sc4c3)cc2)cc1
InChIInChI=1S/C55H35N3O2S/c1-3-11-36(12-4-1)38-19-25-41(26-20-38)57(42-27-21-39(22-28-42)37-13-5-2-6-14-37)44-31-33-47-52(35-44)61-55(56-47)40-23-29-43(30-24-40)58-48-16-8-7-15-45(48)46-32-34-51-54(53(46)58)60-50-18-10-9-17-49(50)59-51/h1-35H
InChIKeyXVCUGMBEKFUUQR-UHFFFAOYSA-N
MW801.97 g/mol
LogP15.76
Rot. Bonds7

About 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine

2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine (PubChem CID 118441925) has the molecular formula C55H35N3O2S and a molecular weight of 801.97 g/mol. Its IUPAC name is 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine
PubChem CID118441925
Molecular FormulaC55H35N3O2S
Molecular Weight801.97 g/mol
Exact Mass801.24
IUPAC Name2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4nc(-c5ccc(-n6c7ccccc7c7ccc8c(c76)Oc6ccccc6O8)cc5)sc4c3)cc2)cc1
InChIInChI=1S/C55H35N3O2S/c1-3-11-36(12-4-1)38-19-25-41(26-20-38)57(42-27-21-39(22-28-42)37-13-5-2-6-14-37)44-31-33-47-52(35-44)61-55(56-47)40-23-29-43(30-24-40)58-48-16-8-7-15-45(48)46-32-34-51-54(53(46)58)60-50-18-10-9-17-49(50)59-51/h1-35H
InChIKeyXVCUGMBEKFUUQR-UHFFFAOYSA-N
XLogP15.76
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.97
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-Dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 163663194
N-[4-(10-iodo-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 163667269
N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156324957
N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156324963
N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156325071
N-[4-(5-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156325209
N-[4-(10-fluoro-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156325236
N-[4-[10-(4-fluorophenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156325392
N-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-N-(9-phenylcarbazol-3-yl)phenoxazin-3-amine
CID 68016332
3-([1]Benzothiolo[3,2-b]indol-10-yl)-10-phenylphenoxazine
CID 89704001
2-[4-(11H-indolo[3,2-b]carbazol-5-yl)phenyl]-10-phenyl-[1,3]thiazolo[5,4-b]phenoxazine
CID 90201689
N-[4-[4-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118441909

Frequently Asked Questions

What is the IUPAC name of 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine (CID 118441925) is 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4nc(-c5ccc(-n6c7ccccc7c7ccc8c(c76)Oc6ccccc6O8)cc5)sc4c3)cc2)cc1.
What is the InChIKey of 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine?
The InChIKey is XVCUGMBEKFUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3O2S/c1-3-11-36(12-4-1)38-19-25-41(26-20-38)57(42-27-21-39(22-28-42)37-13-5-2-6-14-37)44-31-33-47-52(35-44)61-55(56-47)40-23-29-43(30-24-40)58-48-16-8-7-15-45(48)46-32-34-51-54(53(46)58)60-50-18-10-9-17-49(50)59-51/h1-35H.
What are the key properties of 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine?
2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine has a molecular weight of 801.97 g/mol, XLogP of 15.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1,4]benzodioxino[2,3-a]carbazol-12-yl)phenyl]-N,N-bis(4-phenylphenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 118441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).