N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine

C48H36N2S — CID 145354444

IUPACN-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
SMILESC/C=C\C(=C/C)c1cc(-c2ccccc2)cc(N(c2ccc3c4c(sc3c2)C=CCC4)c2cccc3c2c2cccc4c5ccccc5n3c42)c1
InChIInChI=1S/C48H36N2S/c1-3-14-31(4-2)33-27-34(32-15-6-5-7-16-32)29-36(28-33)49(35-25-26-39-38-18-9-11-24-45(38)51-46(39)30-35)43-22-13-23-44-47(43)41-20-12-19-40-37-17-8-10-21-42(37)50(44)48(40)41/h3-8,10-17,19-30H,9,18H2,1-2H3/b14-3-,31-4+
InChIKeyUNYWVPQSCHLZLM-RXRYWVKPSA-N
MW672.90 g/mol
LogP14.13
Rot. Bonds6

About N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine

N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine (PubChem CID 145354444) has the molecular formula C48H36N2S and a molecular weight of 672.90 g/mol. Its IUPAC name is N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine.

Molecular Properties

Compound NameN-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
PubChem CID145354444
Molecular FormulaC48H36N2S
Molecular Weight672.90 g/mol
Exact Mass672.26
IUPAC NameN-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
SMILESC/C=C\C(=C/C)c1cc(-c2ccccc2)cc(N(c2ccc3c4c(sc3c2)C=CCC4)c2cccc3c2c2cccc4c5ccccc5n3c42)c1
InChIInChI=1S/C48H36N2S/c1-3-14-31(4-2)33-27-34(32-15-6-5-7-16-32)29-36(28-33)49(35-25-26-39-38-18-9-11-24-45(38)51-46(39)30-35)43-22-13-23-44-47(43)41-20-12-19-40-37-17-8-10-21-42(37)50(44)48(40)41/h3-8,10-17,19-30H,9,18H2,1-2H3/b14-3-,31-4+
InChIKeyUNYWVPQSCHLZLM-RXRYWVKPSA-N
XLogP14.13
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine with MolForge

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Related Compounds

N-(8,9-dihydrodibenzothiophen-3-yl)-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-2-amine
CID 175613411
10-N,25-N-diphenyl-10-N,25-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-10,25-diamine
CID 138746120
N-(9,9-dimethylfluoren-3-yl)-N-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 145354496
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118187196
10-N,22-N-diphenyl-10-N,22-N-bis(3-phenylphenyl)-7-thia-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19(30),20,22,24,26,28-tetradecaene-10,22-diamine
CID 164840294
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;bis((Z)-but-2-ene);ethane
CID 144521052
24-[4-[4-(N-(24,29-diphenyl-4,20-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.021,26.027,31.015,32]dotriaconta-1(30),2(19),3(16),5,7,9,11,13,15(32),17,21(26),22,24,27(31),28-pentadecaen-12-yl)anilino)phenyl]phenyl]-N,N,29-triphenyl-4,20-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.021,26.027,31.015,32]dotriaconta-1(30),2(19),3(16),5,7,9,11(32),12,14,17,21(26),22,24,27(31),28-pentadecaen-13-amine
CID 167105213
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 145354326
(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline
CID 145314218
N,N,24,29-tetraphenyl-15,20-diazanonacyclo[18.10.1.14,8.02,19.03,16.09,14.021,26.027,31.015,32]dotriaconta-1(30),2(19),3(16),4(32),5,7,9,11,13,17,21(26),22,24,27(31),28-pentadecaen-7-amine
CID 167105094
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)-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 170280857
8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 157443033

Frequently Asked Questions

What is the IUPAC name of N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?
The IUPAC name of N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine (CID 145354444) is N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine.
What is the SMILES notation for N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?
The canonical SMILES for N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine is C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(N(c2ccc3c4c(sc3c2)C=CCC4)c2cccc3c2c2cccc4c5ccccc5n3c42)c1.
What is the InChIKey of N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?
The InChIKey is UNYWVPQSCHLZLM-RXRYWVKPSA-N. The full InChI is InChI=1S/C48H36N2S/c1-3-14-31(4-2)33-27-34(32-15-6-5-7-16-32)29-36(28-33)49(35-25-26-39-38-18-9-11-24-45(38)51-46(39)30-35)43-22-13-23-44-47(43)41-20-12-19-40-37-17-8-10-21-42(37)50(44)48(40)41/h3-8,10-17,19-30H,9,18H2,1-2H3/b14-3-,31-4+.
What are the key properties of N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?
N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine has a molecular weight of 672.90 g/mol, XLogP of 14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,9-dihydrodibenzothiophen-3-yl)-N-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine is sourced from PubChem (CID 145354444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).