13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine

C45H44N2 — CID 71108336

IUPAC13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine
SMILESCCCC1(N(C)c2ccc3ccccc3c2)c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)CC2(CC)N(C)c1ccc2ccccc2c1
InChIInChI=1S/C45H44N2/c1-7-21-45(47(6)35-20-18-30-14-10-12-16-32(30)23-35)41-25-37-36-24-33-28-44(8-2,38(33)26-39(36)43(3,4)40(37)27-42(41)45)46(5)34-19-17-29-13-9-11-15-31(29)22-34/h9-20,22-27H,7-8,21,28H2,1-6H3
InChIKeyBUGATVOZMXDNBT-UHFFFAOYSA-N
MW612.86 g/mol
LogP11.09
Rot. Bonds7

About 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine

13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine (PubChem CID 71108336) has the molecular formula C45H44N2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine.

Molecular Properties

Compound Name13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine
PubChem CID71108336
Molecular FormulaC45H44N2
Molecular Weight612.86 g/mol
Exact Mass612.35
IUPAC Name13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine
SMILESCCCC1(N(C)c2ccc3ccccc3c2)c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)CC2(CC)N(C)c1ccc2ccccc2c1
InChIInChI=1S/C45H44N2/c1-7-21-45(47(6)35-20-18-30-14-10-12-16-32(30)23-35)41-25-37-36-24-33-28-44(8-2,38(33)26-39(36)43(3,4)40(37)27-42(41)45)46(5)34-19-17-29-13-9-11-15-31(29)22-34/h9-20,22-27H,7-8,21,28H2,1-6H3
InChIKeyBUGATVOZMXDNBT-UHFFFAOYSA-N
XLogP11.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine with MolForge

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Related Compounds

6,14-diethyl-10,10-dimethyl-6-N,14-N-dinaphthalen-2-yl-6-N,14-N-diphenylpentacyclo[9.6.0.02,9.04,7.013,16]heptadeca-1(11),2(9),3,7,12,16-hexaene-6,14-diamine
CID 71026522
N-[4-[5,13-diethyl-9,9-dimethyl-5-[4-(N-naphthalen-2-ylanilino)phenyl]-13-pentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 71027907
N-[4-[12-ethyl-8,8-dimethyl-5-[3-[4-(N-naphthalen-2-ylanilino)phenyl]hexan-3-yl]-12-tetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),3,5,10,14-hexaenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 89345033
12-ethyl-8,8-dimethyl-N,N-diphenyl-5-[2-(N-phenylanilino)butan-2-yl]tetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),3,5,10,14-hexaen-12-amine
CID 71177671
N-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]phenyl]phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58982933
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;naphthalene
CID 158911648
9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)-N-phenyl-N-(6-phenylnaphthalen-2-yl)fluoren-2-amine
CID 118500358
9,9-dimethyl-6-naphthalen-2-yl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 130250393
12,12,20,20-tetramethyl-2-N,16-N-dinaphthalen-2-yl-2-N,16-N-diphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene-2,16-diamine
CID 89061931
7,9,9-trimethyl-N,N-dinaphthalen-2-ylfluoren-2-amine
CID 70902516
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;ethane
CID 91266782
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-naphthalen-2-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130290147

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine?
The IUPAC name of 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine (CID 71108336) is 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine.
What is the SMILES notation for 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine?
The canonical SMILES for 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine is CCCC1(N(C)c2ccc3ccccc3c2)c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)CC2(CC)N(C)c1ccc2ccccc2c1.
What is the InChIKey of 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine?
The InChIKey is BUGATVOZMXDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2/c1-7-21-45(47(6)35-20-18-30-14-10-12-16-32(30)23-35)41-25-37-36-24-33-28-44(8-2,38(33)26-39(36)43(3,4)40(37)27-42(41)45)46(5)34-19-17-29-13-9-11-15-31(29)22-34/h9-20,22-27H,7-8,21,28H2,1-6H3.
What are the key properties of 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine?
13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine has a molecular weight of 612.86 g/mol, XLogP of 11.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-5-N,13-N,9,9-tetramethyl-5-N,13-N-dinaphthalen-2-yl-5-propylpentacyclo[8.6.0.02,8.04,6.012,15]hexadeca-1(10),2,4(6),7,11,15-hexaene-5,13-diamine is sourced from PubChem (CID 71108336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).