N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine

C57H34N2O2S — CID 166957438

IUPACN-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine
SMILESCc1ccccc1N(c1cccc2c1oc1ccccc12)c1cc2ccccc2c2c1sc1c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc3ccccc3c12
InChIInChI=1S/C57H34N2O2S/c1-33-15-2-10-24-44(33)58(46-26-14-23-42-39-21-8-12-27-49(39)60-54(42)46)47-31-34-16-3-5-18-36(34)51-52-37-19-6-4-17-35(37)32-48(57(52)62-56(47)51)59-45-25-11-7-20-38(45)41-29-30-43-40-22-9-13-28-50(40)61-55(43)53(41)59/h2-32H,1H3
InChIKeyIRZGLGZZAGEHEG-UHFFFAOYSA-N
MW810.98 g/mol
LogP17.04
Rot. Bonds4

About N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine

N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine (PubChem CID 166957438) has the molecular formula C57H34N2O2S and a molecular weight of 810.98 g/mol. Its IUPAC name is N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine
PubChem CID166957438
Molecular FormulaC57H34N2O2S
Molecular Weight810.98 g/mol
Exact Mass810.23
IUPAC NameN-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine
SMILESCc1ccccc1N(c1cccc2c1oc1ccccc12)c1cc2ccccc2c2c1sc1c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc3ccccc3c12
InChIInChI=1S/C57H34N2O2S/c1-33-15-2-10-24-44(33)58(46-26-14-23-42-39-21-8-12-27-49(39)60-54(42)46)47-31-34-16-3-5-18-36(34)51-52-37-19-6-4-17-35(37)32-48(57(52)62-56(47)51)59-45-25-11-7-20-38(45)41-29-30-43-40-22-9-13-28-50(40)61-55(43)53(41)59/h2-32H,1H3
InChIKeyIRZGLGZZAGEHEG-UHFFFAOYSA-N
XLogP17.04
TPSA34.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

10-N-dibenzofuran-4-yl-14-N-(3-methyl-2-phenoxyphenyl)-10-N,14-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 144658837
10-N,14-N-bis(9,9-dimethylfluoren-2-yl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine;10-N,14-N-di(dibenzofuran-4-yl)-10-N,14-N-bis(2-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine;10-N,14-N-di(dibenzofuran-2-yl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine;10-N,14-N-di(dibenzofuran-4-yl)-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 158785901
N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
CID 154600225
8-N-dibenzofuran-4-yl-23-N-(3-methyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745531
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-6-yl-9-phenylcarbazol-1-amine
CID 170042142
2,7-bis(N-dibenzofuran-4-yl-2-methylanilino)pyrene-1,6-dicarbonitrile
CID 90057595
N-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 118405637
N-dibenzofuran-4-yl-N-phenanthren-9-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280416
10-N,25-N-di(dibenzofuran-4-yl)-10-N,25-N-bis(2-methylphenyl)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-10,25-diamine
CID 138745954
12,12-ditert-butyl-7-N,17-N-di(dibenzofuran-4-yl)-7-N,17-N-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-7,17-diamine
CID 90140243
N-chrysen-4-yl-N-dibenzofuran-4-yl-9-phenylcarbazol-1-amine
CID 170138971
12-naphthalen-1-yl-3-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzofuro[2,3-a]carbazole
CID 157381564

Frequently Asked Questions

What is the IUPAC name of N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine (CID 166957438) is N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine is Cc1ccccc1N(c1cccc2c1oc1ccccc12)c1cc2ccccc2c2c1sc1c(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc3ccccc3c12.
What is the InChIKey of N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine?
The InChIKey is IRZGLGZZAGEHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N2O2S/c1-33-15-2-10-24-44(33)58(46-26-14-23-42-39-21-8-12-27-49(39)60-54(42)46)47-31-34-16-3-5-18-36(34)51-52-37-19-6-4-17-35(37)32-48(57(52)62-56(47)51)59-45-25-11-7-20-38(45)41-29-30-43-40-22-9-13-28-50(40)61-55(43)53(41)59/h2-32H,1H3.
What are the key properties of N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine?
N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine has a molecular weight of 810.98 g/mol, XLogP of 17.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-([1]benzofuro[2,3-a]carbazol-12-yl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl]-N-(2-methylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 166957438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).