N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine

C54H40N2S — CID 66585302

IUPACN-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C54H40N2S/c1-53(2)44-17-9-5-13-37(44)39-27-25-35(31-46(39)53)55(36-26-28-40-38-14-6-10-18-45(38)54(3,4)47(40)32-36)33-21-23-34(24-22-33)56-48-19-11-7-16-43(48)51-49(56)30-29-42-41-15-8-12-20-50(41)57-52(42)51/h5-32H,1-4H3
InChIKeyXIUXRNQEEBCGHJ-UHFFFAOYSA-N
MW749.00 g/mol
LogP15.23
Rot. Bonds4

About N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine

N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine (PubChem CID 66585302) has the molecular formula C54H40N2S and a molecular weight of 749.00 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
PubChem CID66585302
Molecular FormulaC54H40N2S
Molecular Weight749.00 g/mol
Exact Mass748.29
IUPAC NameN-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C54H40N2S/c1-53(2)44-17-9-5-13-37(44)39-27-25-35(31-46(39)53)55(36-26-28-40-38-14-6-10-18-45(38)54(3,4)47(40)32-36)33-21-23-34(24-22-33)56-48-19-11-7-16-43(48)51-49(56)30-29-42-41-15-8-12-20-50(41)57-52(42)51/h5-32H,1-4H3
InChIKeyXIUXRNQEEBCGHJ-UHFFFAOYSA-N
XLogP15.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.00
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)phenyl]fluoren-2-amine
CID 89448271
4-[4-[24-(9,9-dimethylfluoren-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]-N,N-diphenylaniline
CID 118651731
N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9-phenylcarbazol-3-amine
CID 87059766
7-(4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-15-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 118242869
6,24-bis(9,9-dimethylfluoren-2-yl)-10-N,10-N,20-N,20-N-tetraphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene-10,20-diamine
CID 88856266
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 160959484
9,9-dimethyl-N-(3-phenylphenyl)-N-[4-[22-(4-phenylphenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]fluoren-2-amine
CID 126621573
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-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-2-amine
CID 129123874
N-(4-benzo[c]carbazol-7-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 168771532
6-carbazol-9-yl-N-(9,9-dimethylfluoren-2-yl)-N-phenyldibenzothiophen-3-amine
CID 90372269
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine;N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]dibenzothiophen-3-amine
CID 160655489
N,5-diphenyl-N-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 89448189

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The IUPAC name of N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine (CID 66585302) is N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The canonical SMILES for N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
The InChIKey is XIUXRNQEEBCGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2S/c1-53(2)44-17-9-5-13-37(44)39-27-25-35(31-46(39)53)55(36-26-28-40-38-14-6-10-18-45(38)54(3,4)47(40)32-36)33-21-23-34(24-22-33)56-48-19-11-7-16-43(48)51-49(56)30-29-42-41-15-8-12-20-50(41)57-52(42)51/h5-32H,1-4H3.
What are the key properties of N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine?
N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine has a molecular weight of 749.00 g/mol, XLogP of 15.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 66585302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).