N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine

C49H36N2S — CID 90270218

IUPACN-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccccc4)C4C=CC=C5C=CC=CC54)cc3)cc2-n2c3ccccc3c3c4sc5ccccc5c4cc1c32
InChIInChI=1S/C49H36N2S/c1-49(2)40-28-25-33(31-23-26-35(27-24-31)50(34-15-4-3-5-16-34)42-21-12-14-32-13-6-7-17-36(32)42)29-44(40)51-43-20-10-8-19-38(43)46-47(51)41(49)30-39-37-18-9-11-22-45(37)52-48(39)46/h3-30,36,42H,1-2H3
InChIKeyZLKGGNKCIKFCPK-UHFFFAOYSA-N
MW684.91 g/mol
LogP13.20
Rot. Bonds4

About N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine

N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine (PubChem CID 90270218) has the molecular formula C49H36N2S and a molecular weight of 684.91 g/mol. Its IUPAC name is N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine
PubChem CID90270218
Molecular FormulaC49H36N2S
Molecular Weight684.91 g/mol
Exact Mass684.26
IUPAC NameN-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccccc4)C4C=CC=C5C=CC=CC54)cc3)cc2-n2c3ccccc3c3c4sc5ccccc5c4cc1c32
InChIInChI=1S/C49H36N2S/c1-49(2)40-28-25-33(31-23-26-35(27-24-31)50(34-15-4-3-5-16-34)42-21-12-14-32-13-6-7-17-36(32)42)29-44(40)51-43-20-10-8-19-38(43)46-47(51)41(49)30-39-37-18-9-11-22-45(37)52-48(39)46/h3-30,36,42H,1-2H3
InChIKeyZLKGGNKCIKFCPK-UHFFFAOYSA-N
XLogP13.20
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine with MolForge

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Related Compounds

N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 90270223
N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-22-yl)phenyl]-N,4-diphenylaniline
CID 90270179
ethane;N-methylmethanamine;N-[4-[4-[2-methyl-4-(9-phenylcarbazol-2-yl)phenyl]phenyl]phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine;propane
CID 145318390
12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene
CID 144661955
N-[4-[2-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 139528096
N-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g]carbazol-3-amine
CID 163600891
N-[4-[2-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]phenyl]-N,4-diphenylaniline
CID 139528091
N-[4-[9,9-dimethyl-7-(4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino)fluoren-2-yl]phenyl]-9-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 137443923
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
N,N-di(dibenzothiophen-2-yl)-2-(9-phenylcarbazol-3-yl)dibenzothiophen-4-amine
CID 122462963
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
N-[4-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-21-yl)phenyl]-N,4-diphenylaniline
CID 90270055

Frequently Asked Questions

What is the IUPAC name of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine?
The IUPAC name of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine (CID 90270218) is N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine.
What is the SMILES notation for N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine?
The canonical SMILES for N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine is CC1(C)c2ccc(-c3ccc(N(c4ccccc4)C4C=CC=C5C=CC=CC54)cc3)cc2-n2c3ccccc3c3c4sc5ccccc5c4cc1c32.
What is the InChIKey of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine?
The InChIKey is ZLKGGNKCIKFCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2S/c1-49(2)40-28-25-33(31-23-26-35(27-24-31)50(34-15-4-3-5-16-34)42-21-12-14-32-13-6-7-17-36(32)42)29-44(40)51-43-20-10-8-19-38(43)46-47(51)41(49)30-39-37-18-9-11-22-45(37)52-48(39)46/h3-30,36,42H,1-2H3.
What are the key properties of N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine?
N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine has a molecular weight of 684.91 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)phenyl]-N-phenyl-1,8a-dihydronaphthalen-1-amine is sourced from PubChem (CID 90270218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).