N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline

C63H44N2S2 — CID 134175764

IUPACN-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
SMILESCC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(-c9ccccc9)cc8)cc7)cc6)cc4)c3cc21)Sc1ccccc1S5
InChIInChI=1S/C63H44N2S2/c1-63(2)55-18-10-9-17-51(55)53-39-54-52-37-38-60-62(67-59-20-12-11-19-58(59)66-60)61(52)65(57(54)40-56(53)63)50-35-29-46(30-36-50)43-23-21-42(22-24-43)45-27-33-49(34-28-45)64(47-15-7-4-8-16-47)48-31-25-44(26-32-48)41-13-5-3-6-14-41/h3-40H,1-2H3
InChIKeyLDJYWAMOAKBYTE-UHFFFAOYSA-N
MW893.19 g/mol
LogP18.18
Rot. Bonds7

About N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline

N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline (PubChem CID 134175764) has the molecular formula C63H44N2S2 and a molecular weight of 893.19 g/mol. Its IUPAC name is N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
PubChem CID134175764
Molecular FormulaC63H44N2S2
Molecular Weight893.19 g/mol
Exact Mass892.29
IUPAC NameN-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
SMILESCC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(-c9ccccc9)cc8)cc7)cc6)cc4)c3cc21)Sc1ccccc1S5
InChIInChI=1S/C63H44N2S2/c1-63(2)55-18-10-9-17-51(55)53-39-54-52-37-38-60-62(67-59-20-12-11-19-58(59)66-60)61(52)65(57(54)40-56(53)63)50-35-29-46(30-36-50)43-23-21-42(22-24-43)45-27-33-49(34-28-45)64(47-15-7-4-8-16-47)48-31-25-44(26-32-48)41-13-5-3-6-14-41/h3-40H,1-2H3
InChIKeyLDJYWAMOAKBYTE-UHFFFAOYSA-N
XLogP18.18
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline with MolForge

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Related Compounds

4-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 134175774
1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 145441862
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene
CID 134175588
11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
CID 134175779
7,7-dimethyl-N,5-diphenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385651
7,7-dimethyl-N-(3-phenylphenyl)-N,5-bis(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385657
N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 122527931
N-[4-[4-(23,23-dimethyl-19-azaoctacyclo[16.14.0.02,15.03,8.09,14.020,32.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,20,22(30),24,26,28,31-pentadecaen-19-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 122527923
1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 145441937
3-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 90185823
4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 66585298
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-15-phenyl-N-(4-phenylphenyl)-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18(23),19,21,26-dodecaen-21-amine
CID 163659315

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline (CID 134175764) is N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline is CC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc(-c9ccccc9)cc8)cc7)cc6)cc4)c3cc21)Sc1ccccc1S5.
What is the InChIKey of N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
The InChIKey is LDJYWAMOAKBYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N2S2/c1-63(2)55-18-10-9-17-51(55)53-39-54-52-37-38-60-62(67-59-20-12-11-19-58(59)66-60)61(52)65(57(54)40-56(53)63)50-35-29-46(30-36-50)43-23-21-42(22-24-43)45-27-33-49(34-28-45)64(47-15-7-4-8-16-47)48-31-25-44(26-32-48)41-13-5-3-6-14-41/h3-40H,1-2H3.
What are the key properties of N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline has a molecular weight of 893.19 g/mol, XLogP of 18.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 134175764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).