6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine

C62H40N2S2 — CID 70923614

IUPAC6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine
SMILESC1=C(N(c2cccc3ccccc23)c2cccc3ccccc23)CCc2c1sc1ccc3c(ccc4sc5cc(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc5c43)c21
InChIInChI=1S/C62H40N2S2/c1-5-21-45-39(13-1)17-9-25-53(45)63(54-26-10-18-40-14-2-6-22-46(40)54)43-29-31-51-59(37-43)65-57-35-33-50-49(61(51)57)34-36-58-62(50)52-32-30-44(38-60(52)66-58)64(55-27-11-19-41-15-3-7-23-47(41)55)56-28-12-20-42-16-4-8-24-48(42)56/h1-29,31,33-38H,30,32H2
InChIKeyUOSFGBOOBFQDKZ-UHFFFAOYSA-N
MW877.15 g/mol
LogP18.63
Rot. Bonds6

About 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine

6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine (PubChem CID 70923614) has the molecular formula C62H40N2S2 and a molecular weight of 877.15 g/mol. Its IUPAC name is 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine.

Molecular Properties

Compound Name6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine
PubChem CID70923614
Molecular FormulaC62H40N2S2
Molecular Weight877.15 g/mol
Exact Mass876.26
IUPAC Name6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine
SMILESC1=C(N(c2cccc3ccccc23)c2cccc3ccccc23)CCc2c1sc1ccc3c(ccc4sc5cc(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc5c43)c21
InChIInChI=1S/C62H40N2S2/c1-5-21-45-39(13-1)17-9-25-53(45)63(54-26-10-18-40-14-2-6-22-46(40)54)43-29-31-51-59(37-43)65-57-35-33-50-49(61(51)57)34-36-58-62(50)52-32-30-44(38-60(52)66-58)64(55-27-11-19-41-15-3-7-23-47(41)55)56-28-12-20-42-16-4-8-24-48(42)56/h1-29,31,33-38H,30,32H2
InChIKeyUOSFGBOOBFQDKZ-UHFFFAOYSA-N
XLogP18.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine with MolForge

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Related Compounds

N,N-dinaphthalen-1-ylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170272731
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
5-N,5-N,18-N,18-N-tetranaphthalen-1-yl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182305
N-naphthalen-1-yl-N-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-amine
CID 163844999
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine?
The IUPAC name of 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine (CID 70923614) is 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine.
What is the SMILES notation for 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine?
The canonical SMILES for 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine is C1=C(N(c2cccc3ccccc23)c2cccc3ccccc23)CCc2c1sc1ccc3c(ccc4sc5cc(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc5c43)c21.
What is the InChIKey of 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine?
The InChIKey is UOSFGBOOBFQDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S2/c1-5-21-45-39(13-1)17-9-25-53(45)63(54-26-10-18-40-14-2-6-22-46(40)54)43-29-31-51-59(37-43)65-57-35-33-50-49(61(51)57)34-36-58-62(50)52-32-30-44(38-60(52)66-58)64(55-27-11-19-41-15-3-7-23-47(41)55)56-28-12-20-42-16-4-8-24-48(42)56/h1-29,31,33-38H,30,32H2.
What are the key properties of 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine?
6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine has a molecular weight of 877.15 g/mol, XLogP of 18.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,18-N,18-N-tetranaphthalen-1-yl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),18,23-decaene-6,18-diamine is sourced from PubChem (CID 70923614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).