13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine

C52H39N3S — CID 166048690

IUPAC13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
SMILESCC(C)(C)c1cc2c3cc4ccc(N(c5ccccc5)c5ccccc5)cc4cc3n3c2c(c1)c1sc2cc(N(c4ccccc4)c4ccccc4)ccc2c13
InChIInChI=1S/C52H39N3S/c1-52(2,3)36-31-45-44-29-34-24-25-41(53(37-16-8-4-9-17-37)38-18-10-5-11-19-38)28-35(34)30-47(44)55-49(45)46(32-36)51-50(55)43-27-26-42(33-48(43)56-51)54(39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-33H,1-3H3
InChIKeyAKSDQPZSFVOGFP-UHFFFAOYSA-N
MW737.97 g/mol
LogP15.44
Rot. Bonds6

About 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine

13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine (PubChem CID 166048690) has the molecular formula C52H39N3S and a molecular weight of 737.97 g/mol. Its IUPAC name is 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine.

Molecular Properties

Compound Name13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
PubChem CID166048690
Molecular FormulaC52H39N3S
Molecular Weight737.97 g/mol
Exact Mass737.29
IUPAC Name13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine
SMILESCC(C)(C)c1cc2c3cc4ccc(N(c5ccccc5)c5ccccc5)cc4cc3n3c2c(c1)c1sc2cc(N(c4ccccc4)c4ccccc4)ccc2c13
InChIInChI=1S/C52H39N3S/c1-52(2,3)36-31-45-44-29-34-24-25-41(53(37-16-8-4-9-17-37)38-18-10-5-11-19-38)28-35(34)30-47(44)55-49(45)46(32-36)51-50(55)43-27-26-42(33-48(43)56-51)54(39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-33H,1-3H3
InChIKeyAKSDQPZSFVOGFP-UHFFFAOYSA-N
XLogP15.44
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine with MolForge

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Related Compounds

5-N,17-N-bis(4-tert-butylphenyl)-5-N,17-N-bis(4-phenylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine;10-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2(7),3,5,8(22),9,11,13(21),15(20),16,18-decaene-5,17-diamine
CID 167706597
14-tert-butyl-6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-tert-butyl-6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;14-tert-butyl-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158850592
14-chloro-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 146376627
N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine
CID 158830142
3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzothiophen-3-yl)-5-phenylbenzo[b]carbazole-3,8-diamine
CID 139573298
23-tert-butyl-10-N,27-N-bis(4-tert-butylphenyl)-10-N,27-N-diphenyl-13-thia-19-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.020,25.026,30]triaconta-1(30),2,4,6(14),7(12),8,10,15,17,20(25),21,23,26,28-tetradecaene-10,27-diamine
CID 164840313
14-(4-tert-butylphenyl)-6-N,22-N-diphenyl-6-N,22-N-bis(4-trimethylsilylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 140863215
7-N,19-N-bis[9-(3,5-ditert-butylphenyl)carbazol-2-yl]-7-N,19-N-diphenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 158854715
7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine
CID 165082432
N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane
CID 145380823
9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
CID 169056423
14-(4-tert-butylphenyl)-22-N-(4-methylphenyl)-6-N,22-N-diphenyl-6-N-(4-trimethylsilylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 159366131

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
The IUPAC name of 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine (CID 166048690) is 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine.
What is the SMILES notation for 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
The canonical SMILES for 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine is CC(C)(C)c1cc2c3cc4ccc(N(c5ccccc5)c5ccccc5)cc4cc3n3c2c(c1)c1sc2cc(N(c4ccccc4)c4ccccc4)ccc2c13.
What is the InChIKey of 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
The InChIKey is AKSDQPZSFVOGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3S/c1-52(2,3)36-31-45-44-29-34-24-25-41(53(37-16-8-4-9-17-37)38-18-10-5-11-19-38)28-35(34)30-47(44)55-49(45)46(32-36)51-50(55)43-27-26-42(33-48(43)56-51)54(39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-33H,1-3H3.
What are the key properties of 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine?
13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine has a molecular weight of 737.97 g/mol, XLogP of 15.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-6-N,6-N,21-N,21-N-tetraphenyl-9-thia-1-azaheptacyclo[13.10.1.02,10.03,8.011,26.016,25.018,23]hexacosa-2(10),3(8),4,6,11,13,15(26),16(25),17,19,21,23-dodecaene-6,21-diamine is sourced from PubChem (CID 166048690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).